ADMM
Auxiliary Density Matrix Method [→ more](methods/dft/hartree-fock/admm)
ALMO
Absolutely Localized Molecular Orbitals
AM1
Austin Model 1 [→ more](methods/semiempiricals/index)
AMBER
Assisted Model Building and Energy Refinement
APT
Atomic Polarization Tensor
ASE
Atomic Simulation Environment
ASPC
Always Stable Predictor-Corrector [→ more](methods/sampling/molecular_dynamics)
BFGS
Broyden–Fletcher–Goldfarb–Shanno algorithm [→ more](methods/optimization/geometry)
BOMD
Born-Oppenheimer Molecular Dynamics [→ more](methods/sampling/molecular_dynamics)
BSE
Bethe-Salpeter Equation [→ more](methods/properties/optical/bethe-salpeter)
BSSE
Basis Set Superposition Error [→ more](methods/dft/basis_sets)
CDFT
Constrained Density Functional Theory [→ more](methods/dft/constrained)
CDFT-CI
Constrained Density Functional Theory Configuration Interaction [→ more](methods/dft/constrained)
CG
Conjugated Gradients algorithm [→ more](methods/optimization/geometry)
CHARMM
Chemistry at HARvard Molecular Mechanics
COLVAR
COLlective VARiable [→ more](methods/sampling/metadynamics)
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](methods/semiempiricals/dftb)
DFT
Density Functional Theory [→ more](methods/dft/index)
DFET
Density Functional Embedding Theory [→ more](methods/embedding/qm_qm)
DIIS
Direct Inversion of the Iterative Subspace [→ more](methods/dft/index)
DLA-F
Distributed Linear Algebra from the Future [→ more](technologies/eigensolvers/dlaf)
DOS
Density Of States
EAM
Embedded-Atom Method
EC
Energy Correction
EHT
Extended Hückel Theory
EIP
Empirical Interatomic Potential [→ more](methods/semiempiricals/index)
ELPA
Eigenvalue soLvers for Petascale Applications [→ more](technologies/eigensolvers/elpa)
EMD
Ehrenfest Molecular Dynamics [→ more](methods/sampling/ehrenfest)
EPR
Electron Paramagnetic Resonance
ERI
Electron Repulsion Integral [→ more](methods/dft/hartree-fock/index)
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](methods/dft/gapw)
gCP
Geometrical CounterPoise [→ more](#Kruse2012)
GCP
Google Cloud Platform [→ more](https://cloud.google.com)
GEEP
Gaussian Expansion of the Electrostatic Potential [→ more](methods/qm_mm/builtin)
GGA
Generalized Gradient Approximations [→ more](methods/dft/index)
GHO
Generalized Hybrid Orbital method
GLE
Generalized Langevin Equation thermostat
GPW
Gaussian Plane Wave method [→ more](methods/dft/gpw)
GROMOS
GROningen MOlecular Simulation
GTH
Goedecker-Teter-Hutter pseudopotentials
GTO
Gaussian Type Orbitals
GW
GW approximation [→ more](methods/properties/optical/index)
HF
Hartree Fock [→ more](methods/dft/hartree-fock/index)
HFX
Hartree Fock eXchange [→ more](methods/dft/hartree-fock/index)
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](methods/dft/k-points)
KS
Kohn-Sham [→ more](methods/dft/index)
LCAO
Linear Combination of Atomic Orbitals
LDA
Local-Density Approximation [→ more](methods/dft/index)
LDOS
Local Density of States.
LINRES
LINear RESponse
LRIGPW
Local Resolution-of-Identity Projector Augmented Wave method [→ more](methods/dft/local_ri)
LS
Linear Scaling [→ more](methods/dft/linear_scaling)
LSD
Local Spin Density
MAO
Modified Atomic Orbitals
MC
Monte Carlo method [→ more](methods/sampling/monte_carlo)
MD
Molecular Dynamics [→ more](methods/sampling/molecular_dynamics)
MM
Molecular Mechanics
MME
MiniMax-Ewald [→ more](methods/qm_mm/image_charges)
MNDO
Modified Neglect of Diatomic Overlap
MO
Molecular Orbitals [→ more](methods/dft/index)
MOM
Maximum Overlap Method
MP2
Møller–Plesset perturbation theory to 2nd order [→ more](methods/post_hartree_fock/mp2)
MPI
Message Passing Interface
MSST
Multi-Scale Shock Technique
NDDO
Neglect of Diatomic Differential Overlap
NEB
Nudged Elastic Band [→ more](methods/optimization/nudged_elastic_band)
NEGF
Non-Equilibrium Green's Function [→ more](methods/properties/bandstructure_gw)
NMR
Nuclear Magnetic Resonance [→ more](methods/properties/nmr)
NNP
Neural Network Potential [→ more](methods/machine_learning/nnp)
NpE
Constant Number, Pressure, and Energy [→ more](methods/sampling/molecular_dynamics)
NVE
Constant Number, Volume, and Energy [→ more](methods/sampling/molecular_dynamics)
NVT
Constant Number, Volume, and Temperature [→ more](methods/sampling/molecular_dynamics)
OF
Orbital Free [→ more](methods/dft/index)
OpenCL
Open Computing Language
OpenMP
Open Multi-Processing
OT
Orbital Transformation method
PAO-ML
Polarized Atomic Orbitals from Machine Learning [→ more](methods/machine_learning/pao-ml)
PBC
Periodic Boundary Conditions
PBE
Perdew–Burke–Ernzerhof exchange-correlation functional [→ more](methods/dft/index)
PIGLET
Path Integral Generalized Langevin Equation Thermostat
PILE
Path Integral Langevin Equation thermostat
PINT
Path INTegral [→ more](methods/sampling/path_integrals)
PM3
Parameterized Model number 3 [→ more](methods/semiempiricals/index)
PM6
Parameterized Model number 6 [→ more](methods/semiempiricals/index)
POD
Projection-Operator Diabatization
PP
Pseudo-Potential [→ more](methods/dft/pseudopotentials)
PW
Plane Waves
QMMM
Quantum Mechanics / Molecular Mechanics [→ more](methods/qm_mm/index)
QM
Quantum Mechanics
QS
Quick Step (cp2k's quantum methods implementation) [→ more](methods/dft/gpw)
RESP
Restrained ElectroStatic Potential [→ more](methods/properties/resp_charges)
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](methods/post_hartree_fock/rpa)
RPMD
Ring Polymer Molecular Dynamics [→ more](methods/sampling/path_integrals)
SCCS
Self-Consistent Continuum Solvation model [→ more](methods/qm_mm/implicit_solvation)
SCF
Self Consistent Field algorithm [→ more](methods/dft/index)
SCPTB
Self-Consistent-Polarization Tight-Binding
SE
Semi-Empirical methods [→ more](methods/semiempiricals/index)
SIC
Self Interaction Correction
SOC
Spin-Orbit Couplings
STM
Scanning Tunneling Microscope [→ more](methods/properties/stm_images)
TDDFPT
Time Dependent Density Field Perturbation Theory [→ more](methods/properties/optical/tddft)
TMC
Tree Monte Carlo algorithm
TRS4
TRace reSetting 4th order scheme [→ more](methods/dft/linear_scaling)
UFF
Universal Force Field
XAS
X-ray Absorption Spectra [→ more](methods/properties/x-ray/index)
XC
eXchange and Correlation functional [→ more](methods/dft/index)
xTB
eXtended Tight Binding [→ more](methods/semiempiricals/xtb)
Z-matrix
formalism to represent atomic coordinates [→ more](https://en.wikipedia.org/wiki/Z-matrix_(chemistry))
ZMP
Zhao-Morrison-Parr potential