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]