Challenges for Theory and Computation

Challenges for Theory and Computation

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 experime...

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Bibliographic Details
Main Author: Karlheinz Schwarz
Format: Article
Language:English
Published: MDPI AG 2017-12-01
Series:Computation
Subjects:
quantum mechanics
density functional theory
approximations
software
WIEN2k
Online Access:https://www.mdpi.com/2079-3197/5/4/49
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spelling doaj-dbea7bf8e35e420eaef8e91f6f7ed02b2020-11-25T02:43:10ZengMDPI AGComputation2079-31972017-12-01544910.3390/computation5040049computation5040049Challenges for Theory and ComputationKarlheinz Schwarz0Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna, AustriaThe 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.https://www.mdpi.com/2079-3197/5/4/49quantum mechanicsdensity functional theoryapproximationssoftwareWIEN2k
collection DOAJ
language English
format Article
sources DOAJ
author Karlheinz Schwarz
spellingShingle Karlheinz Schwarz
Challenges for Theory and Computation
Computation
quantum mechanics
density functional theory
approximations
software
WIEN2k
author_facet Karlheinz Schwarz
author_sort Karlheinz Schwarz
title Challenges for Theory and Computation
title_short Challenges for Theory and Computation
title_full Challenges for Theory and Computation
title_fullStr Challenges for Theory and Computation
title_full_unstemmed Challenges for Theory and Computation
title_sort challenges for theory and computation
publisher MDPI AG
series Computation
issn 2079-3197
publishDate 2017-12-01
description 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.
topic quantum mechanics
density functional theory
approximations
software
WIEN2k
url https://www.mdpi.com/2079-3197/5/4/49
work_keys_str_mv AT karlheinzschwarz challengesfortheoryandcomputation
_version_ 1724771006730469376

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