Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5385306 | Chemical Physics Letters | 2010 | 8 Pages |
Abstract
⺠Formulating the time-dependent Kohn-Sham density-functional theory in the electron nuclear dynamics framework. ⺠This direct-dynamics method does not require predetermined potential energy surfaces. ⺠Quantum action and Lagrangian. ⺠Thouless single-determinant in a density-functional theory context.
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Authors
S. Ajith Perera, Patrick M. McLaurin, Thomas V. Grimes, Jorge A. Morales,