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

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

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...

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Bibliographic Details
Main Authors: Volker Eyert, Mikael Christensen, Walter Wolf, David Reith, Alexander Mavromaras, Clive Freeman, Erich Wimmer
Format: Article
Language:English
Published: MDPI AG 2018-12-01
Series:Computation
Subjects:
DFT
materials engineering
computational materials science
ab initio calculations
MedeA
Online Access:https://www.mdpi.com/2079-3197/6/4/63

Internet

https://www.mdpi.com/2079-3197/6/4/63

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