acronyms

# 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 |

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 |

acronyms.txt · Last modified: 2022/03/13 12:02 by oschuett