Materials simulations using VASP-a quantum perspective to materials science

Autor(en)

Juergen Hafner

Abstrakt

The fundamental aspects of ab-initio simulations of materials properties and of processes in materials based on density-functional theory, and their implementation at various levels of theory in the Vienna ab-initio simulation package are reviewed. The state-of-the-art is illustrated at selected examples, chosen from nanostructured materials, quasicrystals, surface science and catalysis. Finally a brief outlook is given on current developments attempting to make post-DFT approaches applicable to materials-science problems. © 2007 Elsevier B.V. All rights reserved

Organisation(en)

Computergestützte Materialphysik

Journal

Computer Physics Communications

Band

177

Seiten

6-13

Anzahl der Seiten

8

ISSN

0010-4655

DOI

https://doi.org/10.1016/j.cpc.2007.02.045

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/fdab72ca-07db-435a-9e79-3b5b20d8be4d