Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory
The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approac...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
2013-04-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://www.chimia.ch/chimia/article/view/5368 |