GPUMD
v3.9.5-25-gb82414d2
Main
Introduction
Installation
Theoretical background
Forces and stresses
Ensembles
Heat current
Heat transport
Interatomic potentials
Tutorials
Interface
gpumd executable
nep executable
Backmatter
Credits
Bibliography
Publications
Glossary
Index
GPUMD
source repo
|
gpumd.org
Theoretical background
ΒΆ
Contents
Forces and stresses
Interatomic forces
Stress tensor
Ensembles
NVE ensemble
NVT ensemble
NPT ensemble
Heat current
Heat transport
EMD method
NEMD method
HNEMD method
Spectral heat current
Modal analysis methods
HNEMDEC method
Documentation
v: v3.9.5-25-gb82414d2
Versions
latest release
development version