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

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

paper · doi:10.48550/arxiv.1809.07378

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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