Glossary
- ACE
atomic cluster expansion [Drautz2019]
- BDP
- DOS
density of states
- EAM
- EMD
equilibrium molecular dynamics
- FCP
- GK
- GPU
graphics processing unit
- GKMA
- HAC
- HNEMA
- HNEMD
- 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
- MTTK
- NEMD
- NEP
- NHC
- NN
neural network
- PDOS
phonon density of states
- PIMD
path-integral molecular dynamics
- RDF
radial distribution function
- RMSE
- RPMD
ring-polymer molecular dynamics
- RTC
- SCR
- SDC
self-diffusion coefficient
- SGC
semi-grand canonical
- SHC
spectral heat current
- SNES
separable natural evolution strategy [Schaul2011]
- SVR
- 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]