Numerical Methods for Molecular Dynamics with Nearly Crossing Potential Surfaces
This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potenti...
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| Format: | Doctoral Thesis |
| Language: | English |
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KTH, Matematik (Inst.)
2016
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-195098 http://nbn-resolving.de/urn:isbn:978-91-7729-157-2 |