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Computation 2017, 5(4), 49;

Challenges for Theory and Computation

Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna, Austria
Received: 21 November 2017 / Revised: 30 November 2017 / Accepted: 1 December 2017 / Published: 4 December 2017
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
Full-Text   |   PDF [196 KB, uploaded 5 December 2017]


The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new areas for interdisciplinary research, for which new ideas and concepts are needed. View Full-Text
Keywords: quantum mechanics; density functional theory; approximations; software; WIEN2k quantum mechanics; density functional theory; approximations; software; WIEN2k
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Schwarz, K. Challenges for Theory and Computation. Computation 2017, 5, 49.

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