Density-matrix coupled time-dependent exchange-correlation functional approximations

2018/09/19 by Lionel Lacombe, Neepa T. Maitra, Lacombe, Lionel +1 · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1809.07378

22 pages, 4 figures

arxiv created 2018/12/19 · arxiv updated 2018/12/21

Abstract

We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak features in the exact potential that are missing in adiabatic approximations. Central to this approach is an approximation for the one-body reduced density-matrix as a functional of the Kohn-Sham density-matrix, and we demonstrate two such examples.

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