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About JTCC Ps
This document reviews approaches to molecular dynamics simulations that go beyond the Born-Oppenheimer approximation by treating excited electronic states and nonadiabatic transitions. It focuses on methods that use density functional theory to perform thousands of "on the fly" electronic structure calculations as nuclei move, allowing chemical reactions in large molecules and condensed phases to be studied. Mixed quantum-classical approaches are considered for treating nonadiabatic dynamics in a computationally efficient manner.
Detailed Information
| Author: | ['Tatjana Micevska'] |
|---|---|
| Publication Year: | 2018 |
| Pages: | 57 |
| Language: | English |
| Format: | |
| Price: | FREE |
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