Optimized Ensemble Time-Dependent Density Functional Theory

 · Invited

Abstract

The recent discovery of unphysical divergences in approximate
single-state response theories has underscored the need for more robust
excited-state electronic structure methods. I will present an optimized
ensemble (oe) extension of time-dependent density functional (TDDFT)
theory which produces excited state properties free of artificial
divergences while retaining desirable features of single-state TDDFT
such as orthogonality and computational efficiency. I will explain how
oe-TDDFT reduces self-interaction error in charge-transfer excited
states and can yield conical intersections with the ground state with
correct topology.

*This material is based upon work supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award Number DE-SC0018352.

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Presenters

  • Filipp Furche

    • Chemistry, University of California, Irvine
    • Chemistry Department, University of California
    • University of California Irvine

Authors

  • Saswata Roy

    • Chemistry, University of California, Irvine

  • Shane Parker

    • Chemistry, University of California, Irvine
    • University of California, Irvine

  • Filipp Furche

    • Chemistry, University of California, Irvine
    • Chemistry Department, University of California
    • University of California Irvine