Article ID Journal Published Year Pages File Type
5374658 Chemical Physics 2011 12 Pages PDF
Abstract
► We use QOCT in combination with mixed quantum-classical molecular models. ► TDDFT models the electrons coupled to the nuclei through Ehrenfest equations. ► Both gradient-free and gradient-based algorithms are explored for the optimization. ► We explore different options for the definition of the target functional.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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