The exact wavefunction factorization of a vibronic coupling system

Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.

It was recently shown [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a nuclear wavefunction. The concepts of an exact time-dependent potential energy surface (TDPES) and exact time-dep...

a study on construction of iranian life tables: the case study of modified brass logit system

چکیده ندارد.

Vibronic coupling in cyclopentadienyl radical: a method for calculation of vibronic coupling constant and vibronic coupling density analysis.

A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated usin...

Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants Across the Periodic Table

Vibronic coupling in molecules and in solids.

We utilize the experience gained in our previous studies on the "chemistry of vibronic coupling" in simple homonuclear and heteronuclear molecules to begin assembling theoretical guidelines for the construction of potentially superconducting solids exhibiting large electron-phonon coupling. For this purpose we analyze similarities between vibronic coupling in isolated molecules and in extended ...