acronyms
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Glossary of Acronyms and Abbreviations
Acronym | Meaning |
---|---|
ADMM | Auxiliary Density Matrix Method |
AMBER | Assisted Model Building and Energy Refinement |
BFGS | Broyden–Fletcher–Goldfarb–Shanno algorithm |
BSSE | Basis Set Superposition Error |
CG | Conjugated Gradients algorithm |
CHARMM | Chemistry at HARvard Molecular Mechanics |
COLVAR | COLlective VARiable |
CP | Car–Parrinello method |
CSVR | Canonical Sampling through Velocity Rescaling |
CUDA | Compute Unified Device Architecture |
DBCSR | Distributed Block Compressed Sparse Row library |
DFTB | Density Functional Tight Binding |
DFT | Density Functional Theory |
DIIS | Direct Inversion of the Iterative Subspace |
DOS | Density Of States |
EAM | Embedded-Atom Method |
EIP | Empirical Interatomic Potential |
EPR | Electron Paramagnetic Resonance |
FCC | Face-Centered Cubic crystal structure |
FIST | Frontiers In Simulation Technology (cp2k's force field implementation) |
GAPW | Gaussian Augmented-Plane Waves method |
GEEP | Gaussian Expansion of the Electrostatic Potential |
GGA | Generalized Gradient Approximations |
GLE | Generalized Langevin Thermostat |
GPW | Gaussian Plane Wave method |
GROMOS | GROningen MOlecular Simulation |
GTH | Goedecker-Teter-Hutter pseudopotentials |
GTO | Gaussian Type Orbitals |
HF | Hartree Fock |
IEEE | Institute of Electrical and Electronics Engineers |
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 |
MC | Monte Carlo method |
MD | Molecular Dynamics |
MM | Molecular Mechanics |
MNDO | Modified Neglect of Diatomic Overlap |
MO | Molecular Orbitals |
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 |
NMR | Nuclear Magnetic Resonance |
OF | Orbital Free |
OpenCL | Open Computing Language |
OpenMP | Open Multi-Processing |
OT | Orbital Transformation method |
PBC | Periodic Boundary Conditions |
PEXSI | Pole EXpansion and Selected Inversion method |
PINT | Path INTegral |
PP | Pseudo-Potential |
QMMM | Quantum Mechanics / Molecular Mechanics |
QM | Quantum Mechanics |
QS | Quick Step (cp2k's quantum methods implementation) |
QUIP | QUantum mechanics and Interatomic Potentials library |
RMSD | Root-Mean-Square Deviation |
RPA | Random-Phase Approximation |
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 |
XC | eXchange and Correlation functional |
ZMP | Zhao-Morrison-Parr potential |
acronyms.1441352033.txt.gz · Last modified: 2020/08/21 10:15 (external edit)