User Tools

Site Tools


Glossary of Acronyms and Abbreviations

Acronym Meaning
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
CG Conjugated Gradients algorithm
CHARMM Chemistry at HARvard Molecular Mechanics
COLVAR COLlective VARiable
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
DIIS Direct Inversion of the Iterative Subspace
DOS Density Of States
EAM Embedded-Atom Method
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's force field implementation)
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 GROningen MOlecular Simulation
GTH Goedecker-Teter-Hutter pseudopotentials
GTO Gaussian Type Orbitals
HF Hartree Fock
HFX Hartree Fock eXchange
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.
LRIGPW Local Resolution-of-Identity Projector Augmented Wave method
LS Linear Scaling
LSD Local Spin Density
MAO Modified Atomic Orbitals
MC Monte Carlo method
MD Molecular Dynamics
MM Molecular Mechanics
MNDO Modified Neglect of Diatomic Overlap
MO Molecular Orbitals
MOM Maximum Overlap Method
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
NEGF Non-Equilibrium Green's Function
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
OpenCL Open Computing Language
OpenMP Open Multi-Processing
OT Orbital Transformation method
PAO Polarized Atomic Orbital
PAO-ML Polarized Atomic Orbitals from Machine Learning
PBC Periodic Boundary Conditions
PBE Perdew–Burke–Ernzerhof exchange-correlation functional
PEXSI Pole EXpansion and Selected Inversion method
PIGLET Path Integral Generalized Langevin Equation Thermostat
PILE Path Integral Langevin Equation thermostat
PINT Path INTegral
PM3 Parameterized Model number 3
PM6 Parameterized Model number 6
PP Pseudo-Potential
PW Plane Waves
QMMM Quantum Mechanics / Molecular 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 Time Dependent Density Field Perturbation Theory
TMC Tree Monte Carlo algorithm
TRS4 TRace reSetting 4th order scheme
UFF Universal Force Field
XC eXchange and Correlation functional
ZMP Zhao-Morrison-Parr potential
acronyms.txt · Last modified: 2017/08/31 21:37 by oschuett