Computational Materials Engineering: Recent Applications of VASP in the MedeA^{®} Software Environment

- Journal title : Journal of the Korean Ceramic Society
- Volume 53, Issue 3, 2016, pp.263-272
- Publisher : The Korean Ceramic Society
- DOI : 10.4191/kcers.2016.53.3.263

Title & Authors

Computational Materials Engineering: Recent Applications of VASP in the MedeA^{®} Software Environment

Wimmer, Erich; Christensen, Mikael; Eyert, Volker; Wolf, Walter; Reith, David; Rozanska, Xavier; Freeman, Clive; Saxe, Paul;

Wimmer, Erich; Christensen, Mikael; Eyert, Volker; Wolf, Walter; Reith, David; Rozanska, Xavier; Freeman, Clive; Saxe, Paul;

Abstract

Electronic structure calculations have become a powerful foundation for computational materials engineering. Four major factors have enabled this unprecedented evolution, namely (i) the development of density functional theory (DFT), (ii) the creation of highly efficient computer programs to solve the Kohn-Sham equations, (iii) the integration of these programs into productivity-oriented computational environments, and (iv) the phenomenal increase of computing power. In this context, we describe recent applications of the Vienna Ab-initio Simulation Package (VASP) within the MedeA computational environment, which provides interoperability with a comprehensive range of modeling and simulation tools. The focus is on technological applications including microelectronic materials, Li-ion batteries, high-performance ceramics, silicon carbide, and Zr alloys for nuclear power generation. A discussion of current trends including high-throughput calculations concludes this article.

Keywords

Materials engineering;Computations;ab initio;Applications;

Language

English

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