# Bibliography

## Ahart2024

C. Ahart, S. Chulkov, C. Cucinotta, Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions, J. Chem. Theory Comput. 20, 6772-6780 (2024).

## Bochkarev2024

A. Bochkarev, Y. Lysogorskiy, R. Drautz, Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing, Phys. Rev. X 14, 021036 (2024).

## Bussy2024

A. Bussy, J. Hutter, Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets, J. Chem. Phys. 160, 064116 (2024).

## Graml2024

M. Graml, K. Zollner, D. Hernangómez-Pérez, P. E. Faria Junior, J. Wilhelm, Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers, J. Chem. Theory Comput. 20, 2202-2208 (2024).

## Knysh2024

I. Knysh, F. Lipparini, A. Blondel, I. Duchemin, X. Blase, P.-F. Loos, D. Jacquemin, Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods, J. Chem. Theory Comput. 20, 8152-8174 (2024).

## Schambeck2024

M. Schambeck, D. Golze, J. Wilhelm, Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations, Phys. Rev. B 110, 125146 (2024).

## SertcanGokmen2024

B. Sertcan-Gokmen, J. Hutter, A. Hehn, Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory, J. Chem. Theory Comput. 20, 8494-8504 (2024).

## Solc2024

R. Solcà, M. Simberg, R. Meli, A. Invernizzi, A. Reverdell, J. Biddiscombe, DLA-Future: A Task-Based Linear Algebra Library Which Provides a GPU-Enabled Distributed Eigensolver, Asynchronous Many-Task Systems and Applications (WAMTA2024), (2024).

## Stein2024

F. Stein, J. Hutter, Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene, J. Chem. Phys. 160, 024120 (2024).

## Belleflamme2023

F. Belleflamme, A. Hehn, M. Iannuzzi, J. Hutter, A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory, J. Chem. Phys. 158, 054111 (2023).

## Bussy2023

A. Bussy, O. Schuett, J. Hutter, Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation., J. Chem. Phys. 158, 164109 (2023).

## Musaelian2023

A. Musaelian, S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, B. Kozinsky, Learning local equivariant representations for large-scale atomistic dynamics, Nat. Commun. 14, 579 (2023).

## Zeng2023

J. Zeng, D. Zhang, D. Lu, P. Mo, Z. Li, Y. Chen, M. Rynik, L. Huang, Z. Li, S. Shi, Y. Wang, H. Ye, P. Tuo, J. Yang, Y. Ding, Y. Li, D. Tisi, Q. Zeng, H. Bao, Y. Xia, J. Huang, K. Muraoka, Y. Wang, J. Chang, F. Yuan, S. L. Bore, C. Cai, Y. Lin, B. Wang, J. Xu, J. Zhu, C. Luo, Y. Zhang, R. E. A. Goodall, W. Liang, A. K. Singh, S. Yao, J. Zhang, R. Wentzcovitch, J. Han, J. Liu, W. Jia, D. M. York, W. E, R. Car, L. Zhang, H. Wang, DeePMD-kit v2: A software package for deep potential models, J. Chem. Phys. 159, 054801 (2023).

## Batzner2022

S. Batzner, A. Musaelian, L. Sun, M. Geiger, J. P. Mailoa, M. Kornbluth, N. Molinari, T. E. Smidt, B. Kozinsky, E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials, Nat. Commun. 13, 2453 (2022).

## Ditler2022

E. Ditler, T. Zimmermann, C. Kumar, S. Luber, Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism, J. Chem. Theory Comput. 18, 2448-2461 (2022).

## Mattiat2022

J. Mattiat, S. Luber, Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory, J. Chem. Theory Comput. 18, 5513-5526 (2022).

## Stein2022

F. Stein, J. Hutter, Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration, J. Chem. Phys. 156, 024120 (2022).

## Brehm2021

M. Brehm, M. Thomas, Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations, Molecules 26, 1875 (2021).

## Bussy2021

A. Bussy, J. Hutter, Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, Phys. Chem. Chem. Phys. 23, 4736-4746 (2021).

## Bussy2021b

A. Bussy, J. Hutter, First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, J. Chem. Phys. 155, 034108 (2021).

## Clabaut2021

P. Clabaut, Solvation and adsorptions at the solid/water interface: Developments and applications, Ph.D. thesis at Université de Lyon, (2021).

## Ditler2021

E. Ditler, C. Kumar, S. Luber, Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach, J. Chem. Phys. 154, 104121 (2021).

## Lysogorskiy2021

Y. Lysogorskiy, C. van der Ooord, A. Bochkarev, S. Menon, M. Rinaldi, T. Hammerschmidt, M. Mrovec, A. Thompson, G. Csanyi, C. Ortner, R. Drautz, Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, npj Comput. Mater. 7, 97 (2021).

## VazdaCruz2021

V. Vaz da Cruz, S. Eckert, A. Fohlisch, TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation, Phys. Chem. Chem. Phys. 23, 1835-1848 (2021).

## Wilhelm2021

J. Wilhelm, P. Seewald, D. Golze, Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets, J. Chem. Theory Comput. 9, 1662-1677 (2021).

## Blase2020

X. Blase, I. Duchemin, D. Jacquemin, P. Loos, The Bethe–Salpeter Equation Formalism: From Physics to Chemistry, J. Phys. Chem. Lett 11, 7371-7382 (2020).

## Brehm2020

M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, TRAVIS - A free analyzer for trajectories from molecular simulation, J. Chem. Phys. 152, 164105 (2020).

## Caldeweyher2020

E. Caldeweyher, J. M. Mewes, S. Ehlert, S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Phys. Chem. Chem. Phys. 22, 8499-8512 (2020).

## Clabaut2020

P. Clabaut, P. Fleurat-Lessard, C. Michel, S. N. Steinmann, Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces, J. Chem. Theory Comput. 16, 4565-4578 (2020).

## Eriksen2020

J. J. Eriksen, Mean-Field density matrix decompositions, J. Chem. Phys. 153, 214109 (2020).

## Kuehne2020

T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020).

## Liu2020

C. Liu, J. Kloppenburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum, All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals, J. Chem. Phys. 152, 044105 (2020).

## Rengaraj2020

V. Rengaraj, M. Lass, C. Plessl, T. D. Kuhne, Accurate Sampling with Noisy Forces from Approximate Computing, Computation 8, 39 (2020).

## Schran2020

C. Schran, J. Behler, D. Marx, Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground, J. Chem. Theory Comput. 16, 88-99 (2020).

## Schran2020b

C. Schran, K. Brezina, O. Marsalek, Committee neural network potentials control generalization errors and enable active learning, J. Chem. Phys. 153, 104105 (2020).

## Bannwarth2019

C. Bannwarth, S. Ehlert, S. Grimme, GFN2-xTB–An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions, J. Chem. Theory Comput. 15, 1652-1671 (2019).

## Caldeweyher2019

E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, A generally applicable atomic-charge dependent London dispersion correction, J. Chem. Phys. 150, 154122 (2019).

## Drautz2019

R. Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials, Phys. Rev. B 99, 014104 (2019).

## Golze2019

D. Golze, M. Dvorak, P. Rinke, The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy, Front. Chem. 7, 377 (2019).

## Mattiat2019

J. Mattiat, S. Luber, Vibrational (resonance) Raman optical activity with real time time dependent density functional theory, J. Chem. Phys. 151, 234110 (2019).

## Pracht2019

P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules, ChemRxiv, (2019).

## Staub2019

R. Staub, M. Iannuzzi, R. Z. Khaliullin, S. N. Steinmann, Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions, J. Chem. Theory Comput. 15, 265-275 (2019).

## Barca2018

G. M. J. Barca, A. T. B. Gilbert, P. M. W. Gill, Simple models for difficult electronic excitations, J. Chem. Theory Comput. 14, 1501-1509 (2018).

## Blase2018

X. Blase, I. Duchemin, D. Jacquemin, The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges, Chem. Soc. Rev. 47, 1022-1043 (2018).

## Brehm2018

M. Brehm, M. Thomas, An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data, J. Chem. Inf. Model. 58, 2092-2107 (2018).

## Gui2018

X. Gui, C. Holzer, W. Klopper, Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe-Salpeter Formalism, J. Chem. Theory Comput. 14, 2127-2136 (2018).

## Holmberg2018

N. Holmberg, K. Laasonen, Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction, J. Chem. Phys. 149, 104702 (2018).

## Lass2018

M. Lass, S. Mohr, H. Wiebeler, T. D. Kuehne, C. Plessl, A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices, Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference, (2018).

## Lehtola2018

S. Lehtola, C. Steigemann, M. J. T. Oliveira, M. A. L. Marques, Recent developments in libxc - A comprehensive library of functionals for density functional theory, SoftwareX 7, 1-5 (2018).

## Mewes2018

S. Mewes, F. Plasser, A. Krylov, A. Dreuw, Benchmarking Excited-State Calculations Using Exciton Properties, J. Chem. Theory Comput. 14, 710-725 (2018).

## Richters2018

D. Richters, M. Lass, A. Walther, C. Plessl, T. D. Kuehne, A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices, Commun. Comput. Phys. 25, 564-585 (2018).

## Scheiber2018

H. Scheiber, Y. Shi, R. Z. Khaliullin, Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems, J. Chem. Phys. 148, 231103 (2018).

## Schuett2018

O. Schuett, J. VandeVondele, Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation, J. Chem. Theory Comput. 14, 4168-4175 (2018).

## Togo2018

A. Togo, I. Tanaka, Spglib : a software library for crystal symmetry search, arXiv, 1808.01590 (2018).

## Wang2018

H. Wang, L. Zhang, J. Han, W. E, DeePMD-kit: A Deep Learning Package for Many-body Potential Energy Representation and Molecular Dynamics, Comput. Phys. Commun. 228, 178-184 (2018).

## Wilhelm2018

J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A. Pignedoli, Toward GW calculations on thousands of atoms, J. Phys. Chem. Lett. 9, 306-312 (2018).

## Asgeirsson2017

V. Asgeirsson, C. A. Bauer, S. Grimme, Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules, Chem. Sci. 8, 4879-4895 (2017).

## Caldeweyher2017

E. Caldeweyher, C. Bannwarth, S. Grimme, Extension of the D3 dispersion coefficient model, J. Chem. Phys. 147, 034112 (2017).

## Futera2017

Z. Futera, J. Blumberger, Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach, J. Phys. Chem. C 121, 19677-19689 (2017).

## Goerigk2017

L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions, Phys. Chem. Chem. Phys. 19, 32184-32215 (2017).

## Golze2017

D. Golze, N. Benedikter, M. Iannuzzi, J. Wilhelm, J. Hutter, Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals, J. Chem. Phys. 146, 034105 (2017).

## Golze2017b

D. Golze, M. Iannuzzi, J. Hutter, Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations, J. Chem. Theory Comput. 13, 2202-2214 (2017).

## Grimme2017

S. Grimme, C. Bannwarth, P. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86), J. Chem. Theory Comput. 13, 1989 (2017).

## Holmberg2017

N. Holmberg, K. Laasonen, Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions, J. Chem. Theory Comput. 13, 587-601 (2017).

## Jacquemin2017

D. Jacquemin, I. Duchemin, X. Blase, Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD, J. Phys. Chem. Lett. 8, 1524-1529 (2017).

## Papior2017

N. Papior, N. Lorente, T. Frederiksen, A. Garcia, M. Brandbyge, Improvements on non-equilibrium and transport Green function techniques, Comput. Phys. Commun. 212, 8-24 (2017).

## Stoychev2017

G. L. Stoychev, A. A. Auer, F. Neese, Automatic Generation of Auxiliary Basis Sets, J. Chem. Theory Comput. 13, 554-562 (2017).

## Wilhelm2017

J. Wilhelm, J. Hutter, Periodic GW calculations in the Gaussian and plane-waves scheme, Phys. Rev. B 95, 235123 (2017).

## Yin2017

W. Yin, M. Krack, X. Li, L. Chen, L. Liu, Periodic continuum solvation model integrated with first-principles calculations for solid surfaces, Prog. Nat. Sci. 27, 283-288 (2017).

## Andermatt2016

S. Andermatt, J. Cha, F. Schiffmann, J. VandeVondele, Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution, J. Chem. Theory Comput. 12, 3214-3227 (2016).

## BaniHashemian2016

M. H. Bani-Hashemian, S. Bruck, M. Luisier, J. VandeVondele, A generalized Poisson solver for first-principles device simulations, J. Chem. Phys. 144, 044113 (2016).

## Brieuc2016

F. Brieuc, H. Dammak, M. Hayoun, Quantum thermal Bath for Path Integral Molecular Dynamics Simulation, J. Chem. Theory Comput. 12, 1351-1359 (2016).

## Grimme2016

S. Grimme, C. Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB), J. Chem. Phys. 145, 054103 (2016).

## Heinecke2016

A. Heinecke, G. Henry, M. Hutchinson, H. Pabst, LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation, Proceedings of Intl. Supercomputing Conference, 981-991 (2016).

## Kapil2016

V. Kapil, J. VandeVondele, M. Ceriotti, Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods, J. Chem. Phys. 144, 054111 (2016).

## Rybkin2016

V. V. Rybkin, J. VandeVondele, Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids, J. Chem. Theory Comput. 12, 2214-2223 (2016).

## Schuett2016

O. Schuett, P. Messmer, J. Hutter, J. VandeVondele, GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory, Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).

## Wilhelm2016

J. Wilhelm, M. Del Ben, J. Hutter, GW in the Gaussian and plane waves scheme with application to linear acenes, J. Chem. Theory Comput. 12, 3623-3635 (2016).

## Wilhelm2016b

J. Wilhelm, P. Seewald, M. Del Ben, J. Hutter, Large-Scale Cubic-Scaling Random Phase Approximation Correlation, J. Chem. Theory Comput. 12, 5851-5859 (2016).

## Zhu2016

L. Zhu, M. Amsler, T. Fuhrer, B. Schaefer, S. Faraji, S. Rostami, S. A. Ghasemi, A. Sadeghi, M. Grauzinyte, C. Wolverton, S. Goedecker, A fingerprint based metric for measuring similarities of crystalline structures, J. Chem. Phys. 144, 034203 (2016).

## Bruneval2015

F. Bruneval, S. M. Hamed, J. B. Neaton, A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules, J. Chem. Phys. 142, 244101 (2015).

## DelBen2015

M. Del Ben, O. Schuett, T. Wentz, P. Messmer, J. Hutter, J. VandeVondele, Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution, Comput. Phys. Commun. 187, 120-129 (2015).

## DelBen2015b

M. Del Ben, J. Hutter, J. VandeVondele, Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach, J. Chem. Phys. 143, 102803 (2015).

## Golze2015

D. Golze, J. Hutter, M. Iannuzzi, Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates, Phys. Chem. Chem. Phys. 17, 14307-14316 (2015).

## Mavros2015

M. G. Mavros, T. Van Voorhis, Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer, J. Chem. Phys. 143, 231102 (2015).

## Sander2015

T. Sander, E. Maggio, G. Kresse, Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization, Phys. Rev. B 92, 045209 (2015).

## Schiffmann2015

F. Schiffmann, J. VandeVondele, Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations, J. Chem. Phys. 142, 244117 (2015).

## Thomas2015

M. Thomas, M. Brehm, B. Kirchner, Voronoi dipole moments for the simulation of bulk phase vibrational spectra, Phys. Chem. Chem. Phys. 17, 3207-3213 (2015).

## VanVoorhis2015

T. VanVoorhis, M. Welborn, J. Chen, L. Wang, Why many semiempirical molecular orbital fail for liquid water and how to fix them, J. Comput. Chem. 36, 934-939 (2015).

## vanSetten2015

M. J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. R. Deslippe, S. G. Louie, C. Yang, F. Weigend, J. B. Neaton, F. Evers, P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665-5687 (2015).

## Borstnik2014

U. Borstnik, J. VandeVondele, V. Weber, J. Hutter, Sparse matrix multiplication: The distributed block-compressed sparse row library, Parallel Comput. 40, 47-58 (2014).

## Bruck2014

S. Bruck, M. Calderara, M. H. Bani-Hashemian, J. VandeVondele, M. Luisier, Towards ab-initio simulations of nanowire field-effect transistors, 2014 International Workshop on Computational Electronics (IWCE), (2014).

## Ceriotti2014

M. Ceriotti, J. More, D. E. Manolopoulos, i-PI: A Python interface for ab initio path integral molecular dynamics simulations, Comput. Phys. Commun. 185, 1019-1026 (2014).

## Hutter2014

J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele, CP2K: atomistic simulations of condensed matter systems, WIREs Comput Mol Sci. 4, 15-25 (2014).

## Luber2014

S. Luber, M. Iannuzzi, J. Hutter, Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane, J. Chem. Phys. 141, 094503 (2014).

## Marek2014

A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. Bungartz, H. Lederer, The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science, J. Phys. Condens. Matter 26, 213201 (2014).

## Merlot2014

P. Merlot, R. Izsak, A. Borgo, T. Kjaergaard, T. Helgaker, S. Reine, Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution, J. Chem. Phys. 141, 094104 (2014).

## QUIP2014

QUIP, libAtoms/QUIP libraries from http://www.libatoms.org, please cite web site and references for appropriate potential invoked, web site, (2014).

## Rubensson2014

E. Rubensson, A. Niklasson, Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics, SIAM J. Sci. Comput. 36, B147-B170 (2014).

## Schonherr2014

M. Schonherr, B. Slater, J. Hutter, J. VandeVondele, Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory, J. Phys. Chem. B 118, 590-596 (2014).

## Walewski2014

L. Walewski, H. Forbert, D. Marx, Reactive path integral quantum simulations of molecules solvated in superfluid helium, Comput. Phys. Commun. 185, 884-899 (2014).

## Xiao2014

P. Xiao, Q. Wu, G. Henkelman, Basin constrained k-dimer method for saddle point finding, J. Chem. Phys. 141, 164111 (2014).

## Bates2013

J. E. Bates, Communication: Random phase approximation renormalized many-body perturbation theory, J. Chem. Phys. 139, 171103 (2013).

## DelBen2013

M. Del Ben, J. Hutter, J. VandeVondele, Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme, J. Chem. Theory Comput. 9, 2654-2671 (2013).

## Golze2013

D. Golze, M. Iannuzzi, M. T. Nguyen, D. Passerone, J. Hutter, Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach, J. Chem. Theory Comput. 9, 5086-5097 (2013).

## Grimme2013

S. Grimme, A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules, J. Chem. Phys. 138, 244104 (2013).

## Khaliullin2013

R. Z. Khaliullin, J. VandeVondele, J. Hutter, Efficient Linear-Scaling Density Functional Theory for Molecular Systems, J. Chem. Theory Comput. 9, 4421-4427 (2013).

## Knizia2013

G. Knizia, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts, J. Chem. Theory Comput. 9, 4834-4843 (2013).

## Lin2013

L. Lin, M. Chen, C. Yang, L. He, Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion, J. Phys. Condens. Matter 25, 295501 (2013).

## Ren2013

X. Ren, P. Rinke, G. Scuseria, M. Scheffler, Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks, Phys. Rev. B 88, 035120 (2013).

## Sabatini2013

R. Sabatini, T. Gorni, S. de Gironcoli, Nonlocal van der Waals density functional made simple and efficient, Phys. Rev. B 87, 041108(R) (2013).

## Tran2013

F. Tran, J. Hutter, Nonlocal van der Waals functionals: The case of rare-gas dimers and solids, J. Chem. Phys. 138, 204103 (2013).

## Andreussi2012

O. Andreussi, I. Dabo, N. Marzari, Revised self-consistent continuum solvation in electronic-structure calculations, J. Chem. Phys. 136, 064102 (2012).

## Bernstein2012

N. Bernstein, C. Varnai, I. Solt, S. A. Winfield, M. C. Payne, I. Simon, M. Fuxreiter, G. Csanyi, QM/MM simulation of liquid water with an adaptive quantum region, Phys. Chem. Chem. Phys. 14, 646-656 (2012).

## Ceriotti2012

M. Ceriotti, D. Manolopoulos, Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei, Phys. Rev. Lett. 109, 100604 (2012).

## DelBen2012

M. Del Ben, J. Hutter, J. VandeVondele, Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach, J. Chem. Theory Comput. 8, 4177-4188 (2012).

## Devynck2012

F. Devynck, M. Iannuzzi, M. Krack, Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations, Phys. Rev. B 85, 184103 (2012).

## Kruse2012

H. Kruse, S. Grimme, A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems, J. Chem. Phys. 136, 154101 (2012).

## Marques2012

M. A. L. Marques, M. J. T. Oliveira, T. Burnus, LIBXC: A library of exchange and correlation functionals for density functional theory, Comput. Phys. Commun. 183, 2272-2281 (2012).

## VandeVondele2012

J. VandeVondele, U. Borstnik, J. Hutter, Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase, J. Chem. Theory Comput. 8, 3565-3573 (2012).

## Wellendorff2012

J. Wellendorff, K. Lundgaard, A. Mogelhoj, V. Petzold, D. Landis, J. Norskov, T. Bligaard, K. Jacobsen, Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation, Phys. Rev. B 85, 235149 (2012).

## Behler2011

J. Behler, Atom-centered symmetry functions for constructing high-dimensional neural network potentials, J. Chem. Phys. 134, 074106 (2011).

## Grimme2011

S. Grimme, S. Ehrlich, L. Goerigk, Effect of the damping function in dispersion corrected density functional theory, J. Comput. Chem. 32, 1456 (2011).

## Huang2011

C. Huang, M. Pavone, E. A. Carter, Quantum mechanical embedding theory based on a unique embedding potential, J. Chem. Phys. 134, 154110 (2011).

## Jones2011

A. Jones, B. Leimkuhler, Adaptive stochastic methods for sampling driven molecular systems, J. Chem. Phys. 135, 084125 (2011).

## Limpanuparb2011

T. Limpanuparb, P. M. W. Gill, Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator, J. Chem. Theory Comput. 7, 2353-2357 (2011).

## Ren2011

X. Ren, A. Tkatchenko, P. Rinke, M. Scheffler, Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations, Phys. Rev. Lett. 106, 153003 (2011).

## Ceriotti2010

M. Ceriotti, M. Parrinello, T. Markland, D. Manolopoulos, Efficient stochastic thermostatting of path integral molecular dynamics, J. Chem. Phys. 133, 124104 (2010).

## Grimme2010

S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132, 154104 (2010).

## Guidon2010

M. Guidon, J. Hutter, J. VandeVondele, Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations, J. Chem. Theory Comput. 6, 2348-2364 (2010).

## Setyawan2010

W. Setyawan, S. Curtarolo, High-throughput electronic band structure calculations: Challenges and tools, Comput. Mater. Sci. 49, 299-312 (2010).

## Bernstein2009

N. Bernstein, J. R. Kermode, G. Csanyi, Hybrid atomistic simulation methods for materials systems, Rep. Prog. Phys. 72, 026501 (2009).

## Campana2009

C. Campana, B. Mussard, T. K. Woo, Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional, J. Chem. Theory Comput. 5, 2866 (2009).

## Ceriotti2009

M. Ceriotti, G. Bussi, M. Parrinello, Langevin equation with colored noise for constant-temperature molecular dynamics simulations, Phys. Rev. Lett. 102, 020601 (2009).

## Ceriotti2009b

M. Ceriotti, G. Bussi, M. Parrinello, Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat, Phys. Rev. Lett. 103, 030603 (2009).

## Grueneis2009

A. Grueneis, M. Marsman, J. Harl, L. Schimka, G. Kresse, Making the random phase approximation to electronic correlation accurate, J. Chem. Phys. 131, 154115 (2009).

## Guidon2009

M. Guidon, J. Hutter, J. VandeVondele, Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets, J. Chem. Theory Comput. 5, 3010-3021 (2009).

## Kikuchi2009

Y. Kikuchi, Y. Imamura, H. Nakai, One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses, Int. J. Quantum Chem. 109, 2464-2473 (2009).

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L. Lin, J. F. Lu, L. X. Ying, R. Car, W. N. E, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755-777 (2009).

## Migliore2009

A. Migliore, Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA stacks, J. Chem. Phys. 131, 114113 (2009).

## Rayson2009

M. J. Rayson, P. R. Briddon, Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems, Phys. Rev. B 80, 205104 (2009).

## RomanPerez2009

G. Roman-Perez, J. M. Soler, Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes, Phys. Rev. Lett. 103, 096102 (2009).

## Rycroft2009

C. H. Rycroft, VORO++: A three-dimensional Voronoi cell library in C++, Chaos 19, 041111 (2009).

## Stengel2009

M. Stengel, N. A. Spaldin, D. Vanderbilt, Ab initio molecular dynamics in a finite homogeneous electric field Electric displacement as the fundamental variable in electronic-structure calculations, Nat. Phys. 5, 304-308 (2009).

## Weber2009

V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroduier, Magnetic Linear Response Properties Calculations with the Gaussian and Augmanted-Plane-Wave Method, J. Chem. Phys. 131, 014106 (2009).

## Barducci2008

A. Barducci, G. Bussi, M. Parrinello, Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method, Phys. Rev. Lett. 100, 020603 (2008).

## Chang2008

D. T. Chang, G. K. Schenter, B. C. Garrett, Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters, J. Chem. Phys. 128, 164111 (2008).

## Gilbert2008

A. T. B. Gilbert, N. A. Besley, P. M. W. Gill, Self-consistent field calculations of excited states using the maximum overlap method (MOM), J. Phys. Chem. A 112, 13164-13171 (2008).

## Guidon2008

M. Guidon, F. Schiffmann, J. Hutter, J. VandeVondele, Ab initio molecular dynamics using hybrid density functionals, J. Chem. Phys. 128, 214104 (2008).

## Kantorovich2008

L. Kantorovich, Generalized Langevin equation for solids. I. Rigorous derivation and main properties, Phys. Rev. B 78, 094304 (2008).

## Kantorovich2008b

L. Kantorovich, N. Rompotis, Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations, Phys. Rev. B 78, 094305 (2008).

## Khaliullin2008

R. Z. Khaliullin, A. T. Bell, M. Head-Gordon, Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals, J. Chem. Phys. 128, 184112 (2008).

## Laino2008

T. Laino, J. Hutter, Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)], J. Chem. Phys. 129, 074102 (2008).

## Perdew2008

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces, Phys. Rev. Lett. 100, 136406-136409 (2008).

## Proynov2008

E. Proynov, Z. Gan, J. Kong, Analytical representation of the Becke-Roussel exchange functional, Chem. Phys. Lett. 455, 103-109 (2008).

## Schreiber2008

M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, W. Thiel, Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3, J. Chem. Phys. 128, 134110 (2008).

## Weber2008

V. Weber, J. VandeVondele, J. Hutter, A. M. N. Niklasson, Direct energy functional minimization under orthogonality constraints, J. Chem. Phys. 128, 084113 (2008).

## Behler2007

J. Behler, M. Parrinello, Generalized neural-network representation of high-dimensional potential-energy surfaces, Phys. Rev. Lett. 98, 146401 (2007).

## Branduardi2007

D. Branduardi, F. L. Gervasio, M. Parrinello, From A to B in free energy space, J. Chem. Phys. 126, 054103 (2007).

## Bussi2007

G. Bussi, D. Donadio, M. Parrinello, Canonical sampling through velocity rescaling, J. Chem. Phys. 126, 014101 (2007).

## Genovese2007

L. Genovese, T. Deutsch, S. Goedecker, Efficient and accurate three-dimensional Poisson solver for surface problems, J. Chem. Phys. 127, 054704 (2007).

## HeatonBurgess2007

T. Heaton-Burgess, F. A. Bulat, W. T. Yang, Optimized effective potentials in finite basis sets, Phys. Rev. Lett. 98, 256401 (2007).

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H. Hu, Z. Y. Lu, M. Elstner, J. Hermans, W. T. Yang, Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state, J. Phys. Chem. A 111, 5685-5691 (2007).

## Iannuzzi2007

M. Iannuzzi, J. Hutter, Inner-shell spectroscopy by the Gaussian and augmented plane wave method, Phys. Chem. Chem. Phys. 9, 1599-1610 (2007).

## Khaliullin2007

R. Z. Khaliullin, E. A. Cobar, R. C. Lochan, A. T. Bell, M. Head-Gordon, Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals, J. Phys. Chem. A 111, 8753-8765 (2007).

## Khne2007

T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello, Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, Phys. Rev. Lett. 98, 066401 (2007).

## Kondov2007

I. Kondov, M. Cizek, C. Benesch, H. Wang, M. Thoss, Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2, J. Phys. Chem. C 111, 11970-11981 (2007).

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J. J. P. Stewart, Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, J. Mol. Model. 13, 1173-1213 (2007).

## VandeVondele2007

J. VandeVondele, J. Hutter, Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, J. Chem. Phys. 127, 114105 (2007).

## Genovese2006

L. Genovese, T. Deutsch, A. Neelov, S. Goedecker, G. Beylkin, Efficient solution of Poisson’s equation with free boundary conditions, J. Chem. Phys. 125, 074105 (2006).

## Grimme2006

S. Grimme, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem. 27, 1787-1799 (2006).

## Heyd2006

J. Heyd, G. E. Scuseria, M. Ernzerhof, Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003], J. Chem. Phys. 124, 219906 (2006).

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M. Iannuzzi, B. Kirchner, J. Hutter, Density functional embedding for molecular systems, Chem. Phys. Lett. 421, 16-20 (2006).

## Laino2006

T. Laino, F. Mohamed, A. Laio, M. Parrinello, An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations, J. Chem. Theory Comput. 2, 1370-1378 (2006).

## Rocha2006

G. B. Rocha, R. O. Freire, A. M. Simas, J. J. P. Stewart, RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I, J. Comput. Chem. 27, 1101-1111 (2006).

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A. R. Rocha, V. M. Garcia-Suarez, S. Bailey, C. Lambert, J. Ferrer, S. Sanvito, Spin and molecular electronics in atomically generated orbital landscapes, Phys. Rev. B 73, 085414 (2006).

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J. VandeVondele, M. Iannuzzi, J. Hutter, Large scale condensed matter calculations using the Gaussian and augmented plane waves method, Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1 703, 287-314 (2006).

## VandenEijnden2006

E. Vanden-Eijnden, G. Ciccotti, Second-order integrators for Langevin equations with holonomic constraints, Chem. Phys. Lett. 429, 310-316 (2006).

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O. A. Vydrov, J. Heyd, A. V. Krukau, G. E. Scuseria, Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals, J. Chem. Phys. 125, 074106 (2006).

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D. West, S. K. Estreicher, First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si, Phys. Rev. Lett. 96, 115504 (2006).

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M. Frigo, S. G. Johnson, The design and implementation of FFTW3, Proc. IEEE 93, 216-231 (2005).

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M. Iannuzzi, T. Chassaing, T. Wallman, J. Hutter, Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method, CHIMIA 59, 499-503 (2005).

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M. Krack, Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals, Theor. Chem. Acc. 114, 145-152 (2005).

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T. Laino, F. Mohamed, A. Laio, M. Parrinello, An efficient real space multigrid QM/MM electrostatic coupling, J. Chem. Theory Comput. 1, 1176-1184 (2005).

## VandeVondele2005

J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter, QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, Comput. Phys. Commun. 167, 103-128 (2005).

## VandeVondele2005b

J. VandeVondele, M. Sprik, A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods, Phys. Chem. Chem. Phys. 7, 1363-1367 (2005).

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L. Zhechkov, T. Heine, S. Patchkovskii, G. Seifert, H. A. Duarte, An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding, J. Chem. Theory Comput. 1, 841-847 (2005).

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M. d’Avezac, M. Calandra, F. Mauri, Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach, Phys. Rev. B 71, 205210 (2005).

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M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, B. I. Lundqvist, Van der Waals density functional for general geometries, Phys. Rev. Lett. 92, 246401 (2004).

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S. Goedecker, Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems, J. Chem. Phys. 120, 9911-9917 (2004).

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J. Heyd, G. E. Scuseria, Assessment and validation of a screened Coulomb hybrid density functional, J. Chem. Phys. 120, 7274-7280 (2004).

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J. Kolafa, Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules, J. Comput. Chem. 25, 335-342 (2004).

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W. C. Lu, C. Z. Wang, M. W. Schmidt, L. Bytautas, K. M. Ho, K. Ruedenberg, Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals, J. Chem. Phys. 120, 2629-2637 (2004).

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S. A. Trygubenko, D. J. Wales, A doubly nudged elastic band method for finding transition states, J. Chem. Phys. 120, 2082-2094 (2004).

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A. Aguado, P. A. Madden, Ewald summation of electrostatic multipole interactions up to the quadrupolar level, J. Chem. Phys. 119, 7471-7483 (2003).

## Heyd2003

J. Heyd, G. E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207-8215 (2003).

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P. Hunt, M. Sprik, R. Vuilleumier, Thermal versus electronic broadening in the density of states of liquid water, Chem. Phys. Lett. 376, 68-74 (2003).

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T. Kunert, R. Schmidt, Non-adiabatic quantum molecular dynamics: General formalism and case study H-2(+) in strong laser fields, Eur. Phys. J. D 25, 15-24 (2003).

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R. L. Martin, Natural transition orbitals, J. Chem. Phys. 118, 4775-4777 (2003).

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P. Minary, G. J. Martyna, M. E. Tuckerman, Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics, J. Chem. Phys. 118, 2510-2526 (2003).

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A. M. N. Niklasson, C. J. Tymczak, M. Challacombe, Trace resetting density matrix purification in O(N) self-consistent-field theory, J. Chem. Phys. 118, 8611-8620 (2003).

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A. Ricci, G. Ciccotti, Algorithms for Brownian dynamics, Mol. Phys. 101, 1927-1931 (2003).

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Y. Shao, C. Saravanan, M. Head-Gordon, C. A. White, Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations, J. Chem. Phys. 118, 6144-6151 (2003).

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J. M. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids, Phys. Rev. Lett. 91, 146401 (2003).

## VandeVondele2003

J. VandeVondele, J. Hutter, An efficient orbital transformation method for electronic structure calculations, J. Chem. Phys. 118, 4365-4369 (2003).

## Berghold2002

G. Berghold, M. Parrinello, J. Hutter, Polarized atomic orbitals for linear scaling methods, J. Chem. Phys. 116, 1800-1810 (2002).

## E2002

W. N. E, W. Q. Ren, E. Vanden-Eijnden, String method for the study of rare events, Phys. Rev. B 66, 052301 (2002).

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J. L. Fattebert, F. Gygi, Density functional theory for efficient ab initio molecular dynamics simulations in solution, J. Comput. Chem. 23, 662-666 (2002).

## Krack2002

M. Krack, A. Gambirasio, M. Parrinello, Ab initio x-ray scattering of liquid water, J. Chem. Phys. 117, 9409-9412 (2002).

## Putrino2002

A. Putrino, M. Parrinello, Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations, Phys. Rev. Lett. 88, 176401 (2002).

## Repasky2002

M. P. Repasky, J. Chandrasekhar, W. L. Jorgensen, PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods, J. Comput. Chem. 23, 1601-1622 (2002).

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C. L. Rogers, A. M. Rappe, Geometric formulation of quantum stress fields, Phys. Rev. B 65, 224117 (2002).

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I. Souza, J. Iniguez, D. Vanderbilt, First-principles approach to insulators in finite electric fields, Phys. Rev. Lett. 89, 117602 (2002).

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P. Umari, A. Pasquarello, Ab initio molecular dynamics in a finite homogeneous electric field, Phys. Rev. Lett. 89, 157602 (2002).

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J. VandeVondele, U. Rothlisberger, Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces, J. Phys. Chem. B 106, 203-208 (2002).

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D. Sebastiani, M. Parrinello, A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems, J. Phys. Chem. A 105, 1951-1958 (2001).

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Y. Shigeta, A. M. Ferreira, V. G. Zakrzewski, J. V. Ortiz, Electron propagator calculations with Kohn–Sham reference states, Int. J. Quantum Chem. 85, 411-420 (2001).

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M. H. Cohen, D. Frydel, K. Burke, E. Engel, Total energy density as an interpretative tool, J. Chem. Phys. 113, 2990 (2000).

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A. Filippetti, V. Fiorentini, Theory and applications of the stress density, Phys. Rev. B 61, 8433 (2000).

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G. Henkelman, B. P. Uberuaga, H. Jonsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000).

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G. Henkelman, H. Jonsson, Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, J. Chem. Phys. 113, 9978-9985 (2000).

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M. Krack, M. Parrinello, All-electron ab-initio molecular dynamics, Phys. Chem. Chem. Phys. 2, 2105-2112 (2000).

## Putrino2000

A. Putrino, D. Sebastiani, M. Parrinello, Generalized Variational Density Functional Perturbation Theory, J. Chem. Phys. 113, 7102-7109 (2000).

## Yamada2000

K. Yamada, K. Kurosaki, M. Uno, S. Yamanaka, Evaluation of thermal properties of uranium dioxide by molecular dynamics, J. Alloys Compd. 307, 10-16 (2000).

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L. Bengtsson, Dipole correction for surface supercell calculations, Phys. Rev. B 59, 12301-12304 (1999).

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G. Henkelman, H. Jonsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, J. Chem. Phys. 111, 7010-7022 (1999).

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G. Lippert, J. Hutter, M. Parrinello, The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, Theor. Chem. Acc. 103, 124-140 (1999).

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G. J. Martyna, M. E. Tuckerman, A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters, J. Chem. Phys. 110, 2810-2821 (1999).

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S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B 57, 1505-1509 (1998).

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M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B 58, 7260-7268 (1998).

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C. Hartwigsen, S. Goedecker, J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Phys. Rev. B 58, 3641-3662 (1998).

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H. Jonsson, G. Mills, K. W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998).

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Y. K. Zhang, W. T. Yang, Comment on Generalized gradient approximation made simple, Phys. Rev. Lett. 80, 890-890 (1998).

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A. D. Becke, Density-functional thermochemistry . 5. Systematic optimization of exchange-correlation functionals, J. Chem. Phys. 107, 8554-8560 (1997).

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S. L. Dudarev, D. N. Manh, A. P. Sutton, Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide, Philos. Mag. B 75, 613-628 (1997).

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G. Lippert, J. Hutter, M. Parrinello, A hybrid Gaussian and plane wave density functional scheme, Mol. Phys. 92, 477-487 (1997).

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S. Goedecker, M. Teter, J. Hutter, Separable dual-space Gaussian pseudopotentials, Phys. Rev. B 54, 1703-1710 (1996).

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J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865-3868 (1996).

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G. Seifert, D. Porezag, T. Frauenheim, Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme, Int. J. Quantum Chem. 58, 185-192 (1996).

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A. Y. Toukmaji, J. A. Board, Ewald summation techniques in perspective: A survey, Comput. Phys. Commun. 95, 73-92 (1996).

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D. J. Tozer, V. E. Ingamells, N. C. Handy, Exchange-correlation potentials, J. Chem. Phys. 105, 9200-9213 (1996).

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P. E. Blöchl, Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges, J. Chem. Phys. 103, 7422-7428 (1995).

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R. H. Byrd, P. H. Lu, J. Nocedal, C. Y. Zhu, A Limited Memory Algorithm for Bound Constrained Optimization, SIAM J. Sci. Comput. 16, 1190-1208 (1995).

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U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, L. G. Pedersen, A smooth particle mesh Ewald method, J. Chem. Phys. 103, 8577-8593 (1995).

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D. Porezag, T. Frauenheim, T. Kohler, G. Seifert, R. Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon, Phys. Rev. B 51, 12947-12957 (1995).

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J. I. Siepmann, M. Sprik, Influence of surface topology and electrostatic potential on water/electrode systems, J. Chem. Phys. 102, 511-524 (1995).

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G. Ortiz, P. Ballone, Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas, Phys. Rev. B 50, 1391-1405 (1994).

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Q. S. Zhao, R. C. Morrison, R. G. Parr, From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies, Phys. Rev. A 50, 2138-2142 (1994).

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T. Darden, D. York, L. Pedersen, Particle mesh Ewald: An N log(N) method for Ewald sums in large systems, J. Chem. Phys. 98, 10089-10092 (1993).

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P. J. Mitchell, D. Fincham, Shell model simulations by adiabatic dynamics, J. Phys. Condens. Matter 5, 1031 (1993).

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A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, W. M. Skiff, UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations, J. Am. Chem. Soc. 114, 10024-10035 (1992).

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W. Thiel, A. A. Voityuk, Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results, Theor. Chim. Acta 81, 391-404 (1992).

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M. Tuckerman, B. J. Berne, G. J. Martyna, Reversible multiple time scale molecular dynamics, J. Chem. Phys. 97, 1990-2001 (1992).

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A. D. Becke, M. R. Roussel, Exchange holes in inhomogeneous systems: A coordinate-space model, Phys. Rev. A 39, 3761-3767 (1989).

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J. J. P. Stewart, Optimization of parameters for semiempirical methods I. Method, J. Comput. Chem. 10, 209-220 (1989).

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