acronyms
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acronyms [2016/01/26 11:26] – oschuett | acronyms [2019/12/17 16:13] – 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 | ||
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| 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' | ||
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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 | ||
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| 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 | ||
+ | | 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 | ||
+ | | PAO-ML | ||
| PBC | Periodic Boundary Conditions | | PBC | Periodic Boundary Conditions | ||
+ | | 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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| 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 | ||
| ZMP | Zhao-Morrison-Parr potential | | ZMP | Zhao-Morrison-Parr potential |
acronyms.txt · Last modified: 2023/07/21 09:42 by oschuett