Article ID Journal Published Year Pages File Type
5385306 Chemical Physics Letters 2010 8 Pages PDF
Abstract
► Formulating the time-dependent Kohn-Sham density-functional theory in the electron nuclear dynamics framework. ► This direct-dynamics method does not require predetermined potential energy surfaces. ► Quantum action and Lagrangian. ► Thouless single-determinant in a density-functional theory context.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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