A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems

The Journal of Chemical Physics
Wenlan LiuAndreas Köhn

Abstract

We present a general method for analyzing the character of singly excited states in terms of charge transfer (CT) and locally excited (LE) configurations. The analysis is formulated for configuration interaction singles (CIS) singly excited wave functions of aggregate systems. It also approximately works for the second-order approximate coupled cluster singles and doubles and the second-order algebraic-diagrammatic construction methods [CC2 and ADC(2)]. The analysis method not only generates a weight of each character for an excited state, but also allows to define the related quasi-diabatic states and corresponding coupling matrix elements. In the character analysis approach, we divide the target system into domains and use a modified Pipek-Mezey algorithm to localize the canonical MOs on each domain, respectively. The CIS wavefunction is then transformed into the localized basis, which allows us to partition the wavefunction into LE configurations within domains and CT configuration between pairs of different domains. Quasi-diabatic states are then obtained by mixing excited states subject to the condition of maximizing the weight of one single LE or CT configuration (localization in configuration space). Different aims of su...Continue Reading

References

Feb 27, 2008·The Journal of Chemical Physics·Burkhard FückelJürgen Gauss
Jul 10, 2008·Physical Chemistry Chemical Physics : PCCP·Arnim HellwegChristof Hättig
Sep 5, 2008·Journal of the American Chemical Society·Reinhold F FinkBernd Engels
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Aug 14, 2012·Journal of Chemical Theory and Computation·Felix Plasser, Hans Lischka

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Citations

Mar 24, 2016·Physical Chemistry Chemical Physics : PCCP·Sebastian Fernandez-AlbertiDmitrii V Shalashilin
Oct 17, 2020·Nature Communications·Yuliar FirdausThomas D Anthopoulos
Nov 28, 2017·The Journal of Physical Chemistry. a·Yu XieZhenggang Lan
Jun 6, 2020·Journal of Chemical Theory and Computation·Balázs KozmaPéter G Szalay
Dec 10, 2020·The Journal of Physical Chemistry. a·Kun-Han Lin, Clémence Corminboeuf

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