Prof. Dr. John Herbert
Ohio State University, USA
spricht zum Thema
Eliminating Spurious Charge-Transfer States in Condensed-Phase TDDFT
Abstract:
Time-dependent density functional theory (TDDFT) is presently the most popular method for computing molecular excitation spectra, due to its relatively low cost (comparable to ground-state DFT) and useful accuracy in many cases For excited states involving charge separation, however, conventional TDDFT exhibits systemic inadequacies leading to severe underestimation of excitation energies. Although much progress has been made in correcting this problem for isolated molecules, especially by using range-separated hybrid functionals, the problem persists in condensed-phase environments where it can manifest as a plethora of spurious, low-energy charge-transfer-to-solvent states unless specific steps are taken to avoid this. I will describe such steps, including a recently-developed "natural charge transfer analysis" scheme.
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