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]