Geometric Picture for Coupled Electron–Nuclear Dynamics
نویسندگان
چکیده
Equations of coupled electron–nuclear dynamics (CEND) that describe molecular dynamics within a fully classical approach have been derived. Utilization of the language of fiber bundles and connections (gauge fields) allows one to represent the resulting classical Hamilton equations in an invariant (coordinate-covariant) form. Applications of the CEND equations to calculations of off-resonant nonlinear molecular polarizabilities are outlined. The CEND equations are shown to resemble the END equations derived earlier once the Thouless representation of single Slater determinants is adopted. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 0: 1–13, 2002
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