# Acronyms

ADMM

  Auxiliary Density Matrix Method → more

ALMO

  Absolutely Localized Molecular Orbitals

AM1

  Austin Model 1 → more

AMBER

  Assisted Model Building and Energy Refinement

APT

  Atomic Polarization Tensor

ASE

  Atomic Simulation Environment

ASPC

  Always Stable Predictor-Corrector → more

BFGS

  Broyden–Fletcher–Goldfarb–Shanno algorithm → more

BOMD

  Born-Oppenheimer Molecular Dynamics → more

BSE

  Bethe-Salpeter Equation → more

BSSE

  Basis Set Superposition Error → more

CDFT

  Constrained Density Functional Theory → more

CDFT-CI

  Constrained Density Functional Theory Configuration Interaction → more

CG

  Conjugated Gradients algorithm → more

CHARMM

  Chemistry at HARvard Molecular Mechanics

COLVAR

  COLlective VARiable → more

CP

  Car-Parrinello method

CPMD

  Car-Parrinello Molecular Dynamics

CSVR

  Canonical Sampling through Velocity Rescaling

CUDA

  Compute Unified Device Architecture

DBCSR

  Distributed Block Compressed Sparse Row library

DDAPC

  Density Derived Atomic Point Charges

DFTB

  Density Functional Tight Binding → more

DFT

  Density Functional Theory → more

DFET

  Density Functional Embedding Theory → more

DIIS

  Direct Inversion of the Iterative Subspace → more

DLA-F

  Distributed Linear Algebra from the Future → more

DOS

  Density Of States

EAM

  Embedded-Atom Method

EC

  Energy Correction

EHT

  Extended Hückel Theory

EIP

  Empirical Interatomic Potential → more

ELPA

  Eigenvalue soLvers for Petascale Applications → more

EMD

  Ehrenfest Molecular Dynamics → more

EPR

  Electron Paramagnetic Resonance

ERI

  Electron Repulsion Integral → more

FCC

  Face-Centered Cubic crystal structure

FIST

  Frontiers In Simulation Technology (CP2K’s force field implementation)

FPGA

  Field Programmable Gate Array

GAPW

  Gaussian Augmented-Plane Waves method → more

gCP

  Geometrical CounterPoise → more

GCP

  Google Cloud Platform → more

GEEP

  Gaussian Expansion of the Electrostatic Potential → more

GGA

  Generalized Gradient Approximations → more

GHO

  Generalized Hybrid Orbital method

GLE

  Generalized Langevin Equation thermostat

GPW

  Gaussian Plane Wave method → more

GROMOS

  GROningen MOlecular Simulation

GTH

  Goedecker-Teter-Hutter pseudopotentials

GTO

  Gaussian Type Orbitals

GW

  GW approximation → more

HF

  Hartree Fock → more

HFX

  Hartree Fock eXchange → more

HIP

  Heterogeneous Interface for Portability

IEEE

  Institute of Electrical and Electronics Engineers

IMOMM

  Integrated Molecular Orbital Molecular Mechanics method

K-point

  a vector in reciprocal space → more

KS

  Kohn-Sham → more

LCAO

  Linear Combination of Atomic Orbitals

LDA

  Local-Density Approximation → more

LDOS

  Local Density of States.

LINRES

  LINear RESponse

LRIGPW

  Local Resolution-of-Identity Projector Augmented Wave method → more

LS

  Linear Scaling → more

LSD

  Local Spin Density

MAO

  Modified Atomic Orbitals

MC

  Monte Carlo method → more

MD

  Molecular Dynamics → more

MM

  Molecular Mechanics

MME

  MiniMax-Ewald → more

MNDO

  Modified Neglect of Diatomic Overlap

MO

  Molecular Orbitals → more

MOM

  Maximum Overlap Method

MP2

  Møller–Plesset perturbation theory to 2nd order → more

MPI

  Message Passing Interface

MSST

  Multi-Scale Shock Technique

NDDO

  Neglect of Diatomic Differential Overlap

NEB

  Nudged Elastic Band → more

NEGF

  Non-Equilibrium Green’s Function → more

NMR

  Nuclear Magnetic Resonance → more

NNP

  Neural Network Potential → more

NpE

  Constant Number, Pressure, and Energy → more

NVE

  Constant Number, Volume, and Energy → more

NVT

  Constant Number, Volume, and Temperature → more

OF

  Orbital Free → more

OpenCL

  Open Computing Language

OpenMP

  Open Multi-Processing

OT

  Orbital Transformation method

PAO-ML

  Polarized Atomic Orbitals from Machine Learning → more

PBC

  Periodic Boundary Conditions

PBE

  Perdew–Burke–Ernzerhof exchange-correlation functional → more

PIGLET

  Path Integral Generalized Langevin Equation Thermostat

PILE

  Path Integral Langevin Equation thermostat

PINT

  Path INTegral → more

PM3

  Parameterized Model number 3 → more

PM6

  Parameterized Model number 6 → more

POD

  Projection-Operator Diabatization

PP

  Pseudo-Potential → more

PW

  Plane Waves

QMMM

  Quantum Mechanics / Molecular Mechanics → more

QM

  Quantum Mechanics

QS

  Quick Step (cp2k’s quantum methods implementation) → more

RESP

  Restrained ElectroStatic Potential → more

RESPA

  REversible reference System Propagator Algorithm

RI

  Resolution of Identity

RM1

  Recife Model 1

RMA

  Remote Memory Access

RMSD

  Root-Mean-Square Deviation

RPA

  Random-Phase Approximation → more

RPMD

  Ring Polymer Molecular Dynamics → more

SCCS

  Self-Consistent Continuum Solvation model → more

SCF

  Self Consistent Field algorithm → more

SCPTB

  Self-Consistent-Polarization Tight-Binding

SE

  Semi-Empirical methods → more

SIC

  Self Interaction Correction

SOC

  Spin-Orbit Couplings

STM

  Scanning Tunneling Microscope → more

TDDFPT

  Time Dependent Density Field Perturbation Theory → more

TMC

  Tree Monte Carlo algorithm

TRS4

  TRace reSetting 4th order scheme → more

UFF

  Universal Force Field

XAS

  X-ray Absorption Spectra → more

XC

  eXchange and Correlation functional → more

xTB

  eXtended Tight Binding → more

Z-matrix

  formalism to represent atomic coordinates → more

ZMP

  Zhao-Morrison-Parr potential