Acronyms

ADMM: Auxiliary Density Matrix Method → more
ALMO: Absolutely Localized Molecular Orbitals
AM1: Austin Model 1 → more
AMBER: Assisted Model Building and Energy Refinement
ASE: Atomic Simulation Environment
ASPC: Always Stable Predictor-Corrector → more
BFGS: Broyden–Fletcher–Goldfarb–Shanno algorithm → more
BOMD: Born-Oppenheimer Molecular Dynamics → 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
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
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
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
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
ZMP: Zhao-Morrison-Parr potential