Dresden 2017 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 62: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V

HL 62.4: Vortrag

Mittwoch, 22. März 2017, 15:45–16:00, GER 38

Exact solutions and approximations in the exact factorization of the electron-nuclear wavefunction — •Graeme Gossel and Neepa Maitra — Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue, New York, NY 10065.

"Recently it was shown how a molecular wavefunction may be written exactly as a single product of a nuclear and an electronic wavefunction, with a pair of corresponding equations of motion [1]. This exact factorization provides a new and rigorous starting point for developing intuitive and physical approximations to the exact coupled system. Strikingly, in this factorized picture the electronic Hamiltonian is not strictly Hermitian. Nevertheless, the norm is conserved so long as certain terms persist. This, and other constraints, inform the approximations we apply to make the process numerically feasible. In parallel we present numerical self-consistent solutions of the exact factorization equations devoid of approximations to assess accuracy and behaviour of different terms. Finally, we discuss how a well characterized and robust single-product-picture such as this may be used in TDDFT calculations.

[1] A Abedi, NT Maitra, and EKU Gross, PRL 105 (12), 123002, 2010