Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374658 | Chemical Physics | 2011 | 12 Pages |
Abstract
⺠We use QOCT in combination with mixed quantum-classical molecular models. ⺠TDDFT models the electrons coupled to the nuclei through Ehrenfest equations. ⺠Both gradient-free and gradient-based algorithms are explored for the optimization. ⺠We explore different options for the definition of the target functional.
Related Topics
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Physical and Theoretical Chemistry
Authors
Kevin Krieger, Alberto Castro, E.K.U. Gross,