Cargando...
Random Structure Searching with Orbital-Free Density Functional Theory
[Image: see text] The properties of a material depend on how its atoms are arranged, and predicting these arrangements from first principles is a longstanding challenge. Orbital-free density functional theory provides a quantum-mechanical model based solely on the electron density, not individual wa...
Gardado en:
| Publicado en: | J Phys Chem A |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American Chemical
Society
2021
|
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8023714/ https://ncbi.nlm.nih.gov/pubmed/33586978 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.0c11030 |
| Tags: |
Engadir etiqueta
Sen Etiquetas, Sexa o primeiro en etiquetar este rexistro!
|