Glossary¶

ACE¶: atomic cluster expansion [Drautz2019]
BDP¶: Bussi-Donadio-Parrinello thermostat [Bussi2007b]
DOS¶: density of states
EAM¶: embedded atom method
EMD¶: equilibrium molecular dynamics
FCP¶: force constant potential
GK¶: Green-Kubo
GPU¶: graphics processing unit
GKMA¶: Green-Kubo modal analysis [Lv2016]
HAC¶: heat current auto-correlation
HNEMA¶: homogeneous non-equilibrium modal analysis [Gabourie2021]
HNEMD¶: The homogeneous non-equilibrium molecular dynamics
HNEMDEC¶: homogeneous non-equilibrium molecular dynamics Evans-Cummings algorithm
LJ¶: Lennard-Jones potential
LSQT¶: linear-scaling quantum transport
MC¶: Monte Carlo
MD¶: molecular dynamics
MSD¶: mean square displacement
MSST¶: Multi-scale shock technique [Reed2003]
MTTK¶: Martyna-Tuckerman-Tobias-Klein integrator [Martyna1994]
NEMD¶: non-equilibrium molecular dynamics
NEP¶: neuroevolution potential
NHC¶: Nose-Hoover chain thermostat [Tuckerman2010]
NN¶: neural network
PDOS¶: phonon density of states
PIMD¶: path-integral molecular dynamics
RDF¶: radial distribution function
RMSE¶: root-mean-square error
RPMD¶: ring-polymer molecular dynamics
RTC¶: running thermal conductivity
SCR¶: stochastic cell rescaling barostat [Bernetti2020]
SDC¶: self-diffusion coefficient
SGC¶: semi-grand canonical
SHC¶: spectral heat current
SNES¶: separable natural evolution strategy [Schaul2011]
SVR¶: stochastic velocity rescaling thermostat [Bussi2007b]
TRPMD¶: thermostatted ring-polymer molecular dynamics
VAC¶: velocity auto-correlation
VCSGC¶: variance-constrained semi-grand canonical [Sadigh2012a] [Sadigh2012b]
ZBL¶: universal potential by Ziegler, Biersack, and Littmark [Ziegler1985]