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Computation 2018, 6(4), 63; https://doi.org/10.3390/computation6040063

Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software

1
Materials Design SARL, 42, Avenue Verdier, 92120 Montrouge, France
2
Materials Design, Inc., 12121 Scripps Summit Drive, Suite 140, San Diego, CA 92131, USA
*
Author to whom correspondence should be addressed.
Received: 16 October 2018 / Revised: 15 November 2018 / Accepted: 28 November 2018 / Published: 5 December 2018
(This article belongs to the Special Issue Ab Initio Modelling in Solid State Chemistry)
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Abstract

The development of density functional theory and the tremendous increase of compute power in recent decades have created a framework for the incredible success of modern computational materials engineering (CME). CME has been widely adopted in the academic world and is now established as a standard tool for industrial applications. As theory and compute resources have developed, highly efficient computer codes to solve the basic equations have been implemented and successively integrated into comprehensive computational environments leading to unprecedented increases in productivity. The MedeA software of Materials Design combines a set of comprehensive productivity tools with leading computer codes such as the Vienna Ab initio Simulation Package (VASP), LAMMPS, GIBBS and the UNiversal CLuster Expansion code (UNCLE), provides interoperability at different length and time scales. In the present review, technological applications including microelectronic materials, Li-ion batteries, disordered systems, high-throughput applications and transition-metal oxides for electronics applications are described in the context of the development of CME and with reference to the MedeA environment. View Full-Text
Keywords: DFT; materials engineering; computational materials science; ab initio calculations; MedeA DFT; materials engineering; computational materials science; ab initio calculations; MedeA
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Eyert, V.; Christensen, M.; Wolf, W.; Reith, D.; Mavromaras, A.; Freeman, C.; Wimmer, E. Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software. Computation 2018, 6, 63.

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