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]