Materials simulations using VASP-a quantum perspective to materials science
- Author(s)
- Juergen Hafner
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Computer Physics Communications
- Volume
- 177
- Pages
- 6-13
- No. of pages
- 8
- ISSN
- 0010-4655
- DOI
- https://doi.org/10.1016/j.cpc.2007.02.045
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/materials-simulations-using-vaspa-quantum-perspective-to-materials-science(fdab72ca-07db-435a-9e79-3b5b20d8be4d).html