Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (Q1685442)
From MaRDI portal
 | This is the item page for this Wikibase entity, intended for internal use and editing purposes. Please use this page instead for the normal view: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations |
scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| default for all languages | No label defined |
||
| English | Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations |
scientific article |
Statements
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (English)
0 references
14 December 2017
0 references
electronic structure
0 references
Kohn-Sham density functional theory
0 references
discontinuous Galerkin
0 references
adaptive local basis set
0 references
Hellmann-Feynman force
0 references
Pulay force
0 references
molecular dynamics
0 references
0 references
0 references
0.8141565322875977
0 references
0.7884573340415955
0 references
0.7866909503936768
0 references
0.7422131896018982
0 references
0.7330436110496521
0 references
