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Geometric picture for coupled electron–nuclear dynamics
Author(s) -
Chernyak Vladimir,
Mukamel Shaul
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.949
Subject(s) - covariant transformation , nonlinear system , physics , invariant (physics) , classical mechanics , representation (politics) , equations of motion , quantum , molecular dynamics , electron , gauge theory , mathematical physics , gauge (firearms) , dynamics (music) , quantum mechanics , materials science , politics , political science , acoustics , law , metallurgy
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, 2002