acronyms
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| - | ====== Glossary of Acronyms and Abbreviations ====== | + | This page has been moved to: https://manual.cp2k.org/ |
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| - | ^ Acronym | + | |
| - | | 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 | + | |
| - | | CG | Conjugated Gradients algorithm | + | |
| - | | CHARMM | + | |
| - | | COLVAR | + | |
| - | | 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' | + | |
| - | | FPGA | Field Programmable Gate Array | | + | |
| - | | GAPW | Gaussian Augmented-Plane Waves method | + | |
| - | | GEEP | Gaussian Expansion of the Electrostatic Potential | + | |
| - | | GGA | Generalized Gradient Approximations | + | |
| - | | GLE | Generalized Langevin Equation thermostat | + | |
| - | | GPW | Gaussian Plane Wave method | + | |
| - | | GROMOS | + | |
| - | | 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 | + | |
| - | | KS | Kohn-Sham | + | |
| - | | LCAO | Linear Combination of Atomic Orbitals | + | |
| - | | LDA | Local-Density Approximation | + | |
| - | | LDOS | Local Density of States. | + | |
| - | | LINRES | + | |
| - | | LRIGPW | + | |
| - | | 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 | + | |
| - | | MPI | Message Passing Interface | + | |
| - | | MSST | Multi-Scale Shock Technique | + | |
| - | | NDDO | Neglect of Diatomic Differential Overlap | + | |
| - | | NEB | Nudged Elastic Band | | + | |
| - | | NEGF | Non-Equilibrium Green' | + | |
| - | | 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 | + | |
| - | | OpenMP | + | |
| - | | OT | Orbital Transformation method | + | |
| - | | PAO | Polarized Atomic Orbital | + | |
| - | | PAO-ML | + | |
| - | | PBC | [[periodicity|Periodic Boundary Conditions]] | + | |
| - | | PBE | Perdew–Burke–Ernzerhof exchange-correlation functional | + | |
| - | | PEXSI | Pole EXpansion and Selected Inversion method | + | |
| - | | PIGLET | + | |
| - | | 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 | + | |
| - | | 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 | + | |
| - | | 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.1646482981.txt.gz · Last modified: 2022/03/05 12:23 by oschuett