====== 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          | [[periodicity|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                                   |