Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso (Q525743): Difference between revisions
From MaRDI portal
Set OpenAlex properties. |
Changed an Item |
||
| Property / arXiv ID | |||
| Property / arXiv ID: 1406.0835 / rank | |||
Normal rank | |||
Latest revision as of 15:50, 18 April 2024
scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso |
scientific article |
Statements
Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso (English)
0 references
5 May 2017
0 references
finite-temperature orbital-free density functional theory
0 references
electronic structure
0 references
ab-initio molecular dynamics
0 references
non-interacting free energy
0 references
exchange-correlation free energy
0 references
