Chemistry Reference
In-Depth Information
AFEM
Atomic size finite element
BC
Boundary conditions
CADD
Coupled atomistic and discrete dislocation
CG
Coarse grain
CGMD
Coarse-grain molecular dynamics
CLS
Coupling of length scales
CP
Classical potential
DFT
Density functional theory
EAM
Embedded atom method
EED
Edge-to-edge decomposition
FE
Finite element
FEM
Finite-element method
FEAt
Finite-element atomistic
FNL-QC
Fully nonlocal quasi-continuum
FP-GFBC
First-principle Green's function boundary condition
GFBC
Green's function boundary condition
GLE
Generalized Langevin equation
HMM
Heterogeneous multiscale method
HS
Hand shake
LHA
Local harmonic approximation
LOTF
Learn on the fly
LQC
Local quasi-continuum
MAAD
Macroscopic, atomistic, ab initio dynamics
MD
Molecular dynamics
MM
Molecular mechanical
MPM
Material point method
ODD
Overlapping domain decomposition
OFDFT
Orbital-free density functional theory
OFDFT-QC
Orbital-free density functional theory,
quasi-continuum
PDE
Partial differential equation
PMF
Potential of mean force
QC
Quasi-continuum
QCDFT
Quasi-continuum, density functional theory
QC-GFC
Quasi-continuum, ghost forces corrected
QCMC
Quasi-continuum Monte Carlo
QC-QHMK
Quasi-continuum k -space quasi-harmonic model
QM
Quantum mechanics
QuASI
Quantum atomistic static interface
SCF-HACG
Self-consistent field, hybrid atomistic-coarse-grained
SW
Stillinger-Weber
TB
Tight binding
VBC
Variational boundary condition
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