acronyms
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| acronyms [2015/12/22 14:33] – oschuett | acronyms [2023/07/21 09:42] (current) – oschuett | ||
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| | ADMM | Auxiliary Density Matrix Method | | ADMM | Auxiliary Density Matrix Method | ||
| | ALMO | Absolutely Localized Molecular Orbitals | | ALMO | Absolutely Localized Molecular Orbitals | ||
| + | | AM1 | Austin Model 1 | | ||
| | AMBER | Assisted Model Building and Energy Refinement | | AMBER | Assisted Model Building and Energy Refinement | ||
| | ASE | Atomic Simulation Environment | | ASE | Atomic Simulation Environment | ||
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| | BOMD | Born-Oppenheimer Molecular Dynamics | | BOMD | Born-Oppenheimer Molecular Dynamics | ||
| | BSSE | Basis Set Superposition Error | | | BSSE | Basis Set Superposition Error | | ||
| + | | CDFT | Constrained Density Functional Theory | ||
| + | | CDFT-CI | ||
| | CG | Conjugated Gradients algorithm | | CG | Conjugated Gradients algorithm | ||
| | CHARMM | | CHARMM | ||
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| | DFTB | Density Functional Tight Binding | | DFTB | Density Functional Tight Binding | ||
| | DFT | Density Functional Theory | | DFT | Density Functional Theory | ||
| + | | DFET | Density Functional Embedding Theory | ||
| | DIIS | Direct Inversion of the Iterative Subspace | | DIIS | Direct Inversion of the Iterative Subspace | ||
| | DOS | Density Of States | | DOS | Density Of States | ||
| | EAM | Embedded-Atom Method | | EAM | Embedded-Atom Method | ||
| + | | EC | Energy Correction | ||
| | EIP | Empirical Interatomic Potential | | EIP | Empirical Interatomic Potential | ||
| | ELPA | Eigenvalue soLvers for Petascale Applications | | ELPA | Eigenvalue soLvers for Petascale Applications | ||
| | EMD | Ehrenfest Molecular Dynamics | | EMD | Ehrenfest Molecular Dynamics | ||
| | EPR | Electron Paramagnetic Resonance | | EPR | Electron Paramagnetic Resonance | ||
| + | | ERI | Electron Repulsion Integral | ||
| | FCC | Face-Centered Cubic crystal structure | | FCC | Face-Centered Cubic crystal structure | ||
| | FIST | Frontiers In Simulation Technology (CP2K' | | FIST | Frontiers In Simulation Technology (CP2K' | ||
| + | | FPGA | Field Programmable Gate Array | | ||
| | GAPW | Gaussian Augmented-Plane Waves method | | GAPW | Gaussian Augmented-Plane Waves method | ||
| | GEEP | Gaussian Expansion of the Electrostatic Potential | | GEEP | Gaussian Expansion of the Electrostatic Potential | ||
| | GGA | Generalized Gradient Approximations | | GGA | Generalized Gradient Approximations | ||
| + | | GHO | Generalized Hybrid Orbital method | ||
| | GLE | Generalized Langevin Equation thermostat | | GLE | Generalized Langevin Equation thermostat | ||
| | GPW | Gaussian Plane Wave method | | GPW | Gaussian Plane Wave method | ||
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| | HF | Hartree Fock | | | HF | Hartree Fock | | ||
| | HFX | Hartree Fock eXchange | | HFX | Hartree Fock eXchange | ||
| + | | HIP | Heterogeneous Interface for Portability | ||
| | IEEE | Institute of Electrical and Electronics Engineers | | IEEE | Institute of Electrical and Electronics Engineers | ||
| + | | IMOMM | Integrated Molecular Orbital Molecular Mechanics method | ||
| | KS | Kohn-Sham | | KS | Kohn-Sham | ||
| | LCAO | Linear Combination of Atomic Orbitals | | LCAO | Linear Combination of Atomic Orbitals | ||
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| | LS | Linear Scaling | | LS | Linear Scaling | ||
| | LSD | Local Spin Density | | LSD | Local Spin Density | ||
| + | | MAO | Modified Atomic Orbitals | ||
| | MC | Monte Carlo method | | MC | Monte Carlo method | ||
| | MD | Molecular Dynamics | | MD | Molecular Dynamics | ||
| | MM | Molecular Mechanics | | MM | Molecular Mechanics | ||
| + | | MME | MiniMax-Ewald | ||
| | MNDO | Modified Neglect of Diatomic Overlap | | MNDO | Modified Neglect of Diatomic Overlap | ||
| | MO | Molecular Orbitals | | MO | Molecular Orbitals | ||
| + | | MOM | Maximum Overlap Method | ||
| | MP2 | Møller–Plesset perturbation theory to 2nd order | | | MP2 | Møller–Plesset perturbation theory to 2nd order | | ||
| | MPI | Message Passing Interface | | MPI | Message Passing Interface | ||
| | MSST | Multi-Scale Shock Technique | | MSST | Multi-Scale Shock Technique | ||
| | NDDO | Neglect of Diatomic Differential Overlap | | NDDO | Neglect of Diatomic Differential Overlap | ||
| - | | NEB | Nudged Elastic Band | | + | | NEB | Nudged Elastic Band |
| + | | NEGF | Non-Equilibrium Green' | ||
| | NMR | Nuclear Magnetic Resonance | | 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 | | | OF | Orbital Free | | ||
| | OpenCL | | OpenCL | ||
| | OpenMP | | OpenMP | ||
| | OT | Orbital Transformation method | | OT | Orbital Transformation method | ||
| - | | NpE | Constant Number, Pressure, and Energy | ||
| - | | NVE | Constant Number, Volume, and Energy | ||
| - | | NVT | Constant Vumber, Volume, and Temperature | ||
| | PAO | Polarized Atomic Orbital | | PAO | Polarized Atomic Orbital | ||
| - | | PBC | Periodic Boundary Conditions | + | | PAO-ML |
| + | | PBC | ||
| + | | PBE | Perdew–Burke–Ernzerhof exchange-correlation functional | ||
| | PEXSI | Pole EXpansion and Selected Inversion method | | PEXSI | Pole EXpansion and Selected Inversion method | ||
| | PIGLET | | PIGLET | ||
| | PILE | Path Integral Langevin Equation thermostat | | PILE | Path Integral Langevin Equation thermostat | ||
| | PINT | Path INTegral | | PINT | Path INTegral | ||
| + | | PM3 | Parameterized Model number 3 | | ||
| + | | PM6 | Parameterized Model number 6 | | ||
| + | | POD | Projection-Operator Diabatization | ||
| | PP | Pseudo-Potential | | PP | Pseudo-Potential | ||
| | PW | Plane Waves | | | PW | Plane Waves | | ||
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| | QUIP | QUantum mechanics and Interatomic Potentials library | | QUIP | QUantum mechanics and Interatomic Potentials library | ||
| | RESP | Restrained ElectroStatic Potential | | RESP | Restrained ElectroStatic Potential | ||
| + | | RESPA | REversible reference System Propagator Algorithm | ||
| | RI | Resolution of Identity | | RI | Resolution of Identity | ||
| + | | RM1 | Recife Model 1 | | ||
| | RMA | Remote Memory Access | | RMA | Remote Memory Access | ||
| | RMSD | Root-Mean-Square Deviation | | RMSD | Root-Mean-Square Deviation | ||
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| | SE | Semi-Empirical methods | | SE | Semi-Empirical methods | ||
| | SIC | Self Interaction Correction | | SIC | Self Interaction Correction | ||
| + | | SOC | Spin-Orbit Couplings | ||
| | STM | Scanning Tunneling Microscope | | STM | Scanning Tunneling Microscope | ||
| | TDDFPT | | TDDFPT | ||
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| | TRS4 | TRace reSetting 4th order scheme | | TRS4 | TRace reSetting 4th order scheme | ||
| | UFF | Universal Force Field | | | UFF | Universal Force Field | | ||
| + | | XAS | X-ray Absorption Spectra | ||
| | XC | eXchange and Correlation functional | | XC | eXchange and Correlation functional | ||
| + | | xTB | eXtended Tight Binding | ||
| | ZMP | Zhao-Morrison-Parr potential | | ZMP | Zhao-Morrison-Parr potential | ||
acronyms.1450794810.txt.gz · Last modified: 2020/08/21 10:15 (external edit)