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Unravelling the Potential of Density Functional Theory through Integrated Computational Environments

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.


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.

MedeA software from Materials Design provides interoperability at different length and time scales and 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).

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