Optimal finite-range atomic basis sets for liquid water and ice

Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for the end user. We discuss these issues and present a new scheme...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physics. Condensed matter 2013-10, Vol.25 (43), p.435504-435504
Hauptverfasser:	Corsetti, Fabiano, Fernández-Serra, M-V, Soler, José M, Artacho, Emilio
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Basis functions Condensed matter Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Exact sciences and technology High density Kinetic energy Mathematical analysis Methods of electronic structure calculations Orbitals Physics Water
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!