Glossary of Acronyms and Abbreviations

Acronym	Meaning
ADMM	Auxiliary Density Matrix Method
ALMO	Absolutely Localized Molecular Orbitals
AM1	Austin Model 1
AMBER	Assisted Model Building and Energy Refinement
ASE	Atomic Simulation Environment
ASPC	Always Stable Predictor-Corrector
BFGS	Broyden–Fletcher–Goldfarb–Shanno algorithm
BOMD	Born-Oppenheimer Molecular Dynamics
BSSE	Basis Set Superposition Error
CDFT	Constrained Density Functional Theory
CDFT-CI	Constrained Density Functional Theory Configuration Interaction
CG	Conjugated Gradients algorithm
CHARMM	Chemistry at HARvard Molecular Mechanics
COLVAR	COLlective VARiable
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
DFT	Density Functional Theory
DFET	Density Functional Embedding Theory
DIIS	Direct Inversion of the Iterative Subspace
DOS	Density Of States
EAM	Embedded-Atom Method
EC	Energy Correction
EIP	Empirical Interatomic Potential
ELPA	Eigenvalue soLvers for Petascale Applications
EMD	Ehrenfest Molecular Dynamics
EPR	Electron Paramagnetic Resonance
ERI	Electron Repulsion Integral
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
GEEP	Gaussian Expansion of the Electrostatic Potential
GGA	Generalized Gradient Approximations
GHO	Generalized Hybrid Orbital method
GLE	Generalized Langevin Equation thermostat
GPW	Gaussian Plane Wave method
GROMOS	GROningen MOlecular Simulation
GTH	Goedecker-Teter-Hutter pseudopotentials
GTO	Gaussian Type Orbitals
HF	Hartree Fock
HFX	Hartree Fock eXchange
HIP	Heterogeneous Interface for Portability
IEEE	Institute of Electrical and Electronics Engineers
IMOMM	Integrated Molecular Orbital Molecular Mechanics method
KS	Kohn-Sham
LCAO	Linear Combination of Atomic Orbitals
LDA	Local-Density Approximation
LDOS	Local Density of States.
LINRES	LINear RESponse
LRIGPW	Local Resolution-of-Identity Projector Augmented Wave method
LS	Linear Scaling
LSD	Local Spin Density
MAO	Modified Atomic Orbitals
MC	Monte Carlo method
MD	Molecular Dynamics
MM	Molecular Mechanics
MME	MiniMax-Ewald
MNDO	Modified Neglect of Diatomic Overlap
MO	Molecular Orbitals
MOM	Maximum Overlap Method
MP2	Møller–Plesset perturbation theory to 2nd order
MPI	Message Passing Interface
MSST	Multi-Scale Shock Technique
NDDO	Neglect of Diatomic Differential Overlap
NEB	Nudged Elastic Band
NEGF	Non-Equilibrium Green's Function
NMR	Nuclear Magnetic Resonance
NNP	Neural Network Potential
NpE	Constant Number, Pressure, and Energy
NVE	Constant Number, Volume, and Energy
NVT	Constant Number, Volume, and Temperature
OF	Orbital Free
OpenCL	Open Computing Language
OpenMP	Open Multi-Processing
OT	Orbital Transformation method
PAO	Polarized Atomic Orbital
PAO-ML	Polarized Atomic Orbitals from Machine Learning
PBC	Periodic Boundary Conditions
PBE	Perdew–Burke–Ernzerhof exchange-correlation functional
PEXSI	Pole EXpansion and Selected Inversion method
PIGLET	Path Integral Generalized Langevin Equation Thermostat
PILE	Path Integral Langevin Equation thermostat
PINT	Path INTegral
PM3	Parameterized Model number 3
PM6	Parameterized Model number 6
POD	Projection-Operator Diabatization
PP	Pseudo-Potential
PW	Plane Waves
QMMM	Quantum Mechanics / Molecular Mechanics
QM	Quantum Mechanics
QS	Quick Step (cp2k's quantum methods implementation)
QUIP	QUantum mechanics and Interatomic Potentials library
RESP	Restrained ElectroStatic Potential
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
RPMD	Ring Polymer Molecular Dynamics
SCCS	Self-Consistent Continuum Solvation model
SCF	Self Consistent Field algorithm
SCPTB	Self-Consistent-Polarization Tight-Binding
SE	Semi-Empirical methods
SIC	Self Interaction Correction
SOC	Spin-Orbit Couplings
STM	Scanning Tunneling Microscope
TDDFPT	Time Dependent Density Field Perturbation Theory
TMC	Tree Monte Carlo algorithm
TRS4	TRace reSetting 4th order scheme
UFF	Universal Force Field
XAS	X-ray Absorption Spectra
XC	eXchange and Correlation functional
xTB	eXtended Tight Binding
ZMP	Zhao-Morrison-Parr potential