cp2k: atomistic simulations of condensed matter systems
cp2k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calc...
Uloženo v:
| Vydáno v: | Wiley interdisciplinary reviews. Computational molecular science Ročník 4; číslo 1; s. 15 - 25 |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Hoboken
Blackwell Publishing Ltd
01.01.2014
Wiley Subscription Services, Inc |
| Témata: | |
| ISSN: | 1759-0876, 1759-0884 |
| On-line přístup: | Získat plný text |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo vytvoří štítek k tomuto záznamu!
|
| Shrnutí: | cp2k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardware. This review briefly summarizes the main capabilities and illustrates with recent applications the science cp2k has enabled in the field of atomistic simulation. WIREs Comput Mol Sci 2014, 4:15–25. doi: 10.1002/wcms.1159
This article is categorized under:
Software > Simulation Methods |
|---|---|
| Bibliografie: | istex:EAA11777DC866AE5C544D01E7EDAC564188FF735 ark:/67375/WNG-RK3D5FQ4-C ArticleID:WCMS1159 The authors have declared no conflicts of interest in relation to this article. ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
| ISSN: | 1759-0876 1759-0884 |
| DOI: | 10.1002/wcms.1159 |