acronyms
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| acronyms [2015/09/04 07:33] – Add ADMM rivanvx | acronyms [2019/07/01 10:49] – vrybkin | ||
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| ^ Acronym | ^ Acronym | ||
| | ADMM | Auxiliary Density Matrix Method | | ADMM | Auxiliary Density Matrix Method | ||
| + | | 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 | ||
| + | | ASPC | Always Stable Predictor-Corrector | ||
| | BFGS | Broyden–Fletcher–Goldfarb–Shanno algorithm | | BFGS | Broyden–Fletcher–Goldfarb–Shanno algorithm | ||
| + | | 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 | ||
| | COLVAR | | COLVAR | ||
| - | | CP | Car–Parrinello method | + | | CP | Car-Parrinello method |
| + | | CPMD | Car-Parrinello Molecular Dynamics | ||
| | CSVR | Canonical Sampling through Velocity Rescaling | | CSVR | Canonical Sampling through Velocity Rescaling | ||
| | CUDA | Compute Unified Device Architecture | | CUDA | Compute Unified Device Architecture | ||
| | DBCSR | Distributed Block Compressed Sparse Row library | | DBCSR | Distributed Block Compressed Sparse Row library | ||
| + | | DDAPC | Density Derived Atomic Point Charges | ||
| | 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 | ||
| | EIP | Empirical Interatomic Potential | | EIP | Empirical Interatomic Potential | ||
| + | | ELPA | Eigenvalue soLvers for Petascale Applications | ||
| + | | 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's force field implementation)| | + | | FIST | Frontiers In Simulation Technology (CP2K's force field implementation)| |
| | 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 | ||
| - | | GLE | Generalized Langevin | + | | GLE | Generalized Langevin |
| | GPW | Gaussian Plane Wave method | | GPW | Gaussian Plane Wave method | ||
| | GROMOS | | GROMOS | ||
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| | GTO | Gaussian Type Orbitals | | GTO | Gaussian Type Orbitals | ||
| | HF | Hartree Fock | | | HF | Hartree Fock | | ||
| + | | HFX | Hartree Fock eXchange | ||
| | IEEE | Institute of Electrical and Electronics Engineers | | IEEE | Institute of Electrical and Electronics Engineers | ||
| + | | KS | Kohn-Sham | ||
| | LCAO | Linear Combination of Atomic Orbitals | | LCAO | Linear Combination of Atomic Orbitals | ||
| | LDA | Local-Density Approximation | | LDA | Local-Density Approximation | ||
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| | LINRES | | LINRES | ||
| | LRIGPW | | LRIGPW | ||
| + | | LS | Linear Scaling | ||
| + | | LSD | Local Spin Density | ||
| + | | MAO | Modified Atomic Orbitals | ||
| | MC | Monte Carlo method | | MC | Monte Carlo method | ||
| | MD | Molecular Dynamics | | MD | Molecular Dynamics | ||
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| | MNDO | Modified Neglect of Diatomic Overlap | | MNDO | Modified Neglect of Diatomic Overlap | ||
| | MO | Molecular Orbitals | | MO | Molecular Orbitals | ||
| - | | MP2 | Møller–Plesset perturbation theory to 2nd Order | | + | | MOM | Maximum Overlap Method |
| + | | 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 | ||
| + | | 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 | ||
| + | | 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 | ||
| + | | 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 | | ||
| | QMMM | Quantum Mechanics / Molecular Mechanics | | QMMM | Quantum Mechanics / Molecular Mechanics | ||
| | QM | Quantum Mechanics | | QM | Quantum Mechanics | ||
| | QS | Quick Step (cp2k' | | QS | Quick Step (cp2k' | ||
| | QUIP | QUantum mechanics and Interatomic Potentials library | | 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 | | RMSD | Root-Mean-Square Deviation | ||
| | RPA | Random-Phase Approximation | | RPA | Random-Phase Approximation | ||
| + | | RPMD | Ring Polymer Molecular Dynamics | ||
| | SCCS | Self-Consistent Continuum Solvation model | | | SCCS | Self-Consistent Continuum Solvation model | | ||
| | SCF | Self Consistent Field algorithm | | SCF | Self Consistent Field algorithm | ||
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| | TDDFPT | | TDDFPT | ||
| | TMC | Tree Monte Carlo algorithm | | TMC | Tree Monte Carlo algorithm | ||
| + | | TRS4 | TRace reSetting 4th order scheme | ||
| + | | UFF | Universal Force Field | | ||
| | 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