Linear-scaling Quantum Molecular Dynamics for Reactive Systems
The purpose of this thesis is to demonstrate linear-scaling, energy stable, propagation of the electronic degrees of freedom in finite temperature ExtendedLagrangian Born-Oppenheimer Molecular Dynamics for reactive systems in aself-consistent charge density-functional tight-binding formulation. The...
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| Format: | Others |
| Language: | English |
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Uppsala universitet, Institutionen för informationsteknologi
2021
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-450150 |