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An Adaptive Mass Al...
An Adaptive Mass Algorithm for Ehrenfest and Car-Parrinello ab initio Molecular Dynamics: dynamics with several electronic states
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- Kadir, Ashraful (author)
- KTH,Matematik (Inst.)
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- Sandberg, Mattias (author)
- KTH,Matematik (Inst.)
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- Szepessy, Anders, 1960- (author)
- KTH,Matematik (Inst.)
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- von Schwerin, Erik (author)
- Department of Mathematical Sciences, Univ. Delaware
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KTH Matematik (Inst) (creator_code:org_t)
- English.
- Related links:
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https://urn.kb.se/re...
Abstract
Subject headings
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- This paper extends previous numerical studies on ficticious adaptive mass algorithms for Car-Parrinello and Ehrenfest dynamics to problems with more than two electron states. The main conclusion in this work is that it is necessary to resolve the near avoided conicial intersections between all electron eigenvalue gaps, also beween occupied states.
Subject headings
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
- NATURVETENSKAP -- Matematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics (hsv//eng)
Keyword
- molecular dynamics
- adaptive algorithm
- Tillämpad matematik och beräkningsmatematik
- Applied and Computational Mathematics
Publication and Content Type
- vet (subject category)
- ovr (subject category)
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