| 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 |