The role of the CI expansion length in time-dependent studies

The Journal of Chemical Physics
Inga S UlusoyAngela K Wilson

Abstract

With the recent advances in experimental attosecond science, theoretical predictions of electron dynamics can now be validated against experiment. Time-dependent studies of the electron motion in molecules can be used to obtain information about electronic transitions and the interaction of the electrons with electromagnetic fields. Often, these approaches rely on single-excited wave functions. Presented here is a first attempt to evaluate the accuracy of the time-dependent configuration interaction method so that the optimal representation of the electronic wave function for time-dependent studies can be assessed. A quantifier is determined that can aid in finding this optimal representation. The approach is demonstrated on a variety of molecules that include both localized and intramolecular charge transfer electron excitations. Observables including excitation energies, dipole moments, strengths, and static polarizabilities are obtained from time-independent and time-dependent calculations and are compared to experimental data. In this way, a rigorous routine is developed by which the reliability and accuracy of the CI wave function can be assessed and which represents a first step to a more quantitative description of elect...Continue Reading

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Citations

Jan 5, 2019·Physical Chemistry Chemical Physics : PCCP·Inga S Ulusoy, Angela K Wilson
Nov 11, 2019·The Journal of Chemical Physics·Jeffrey B Schriber, Francesco A Evangelista
Nov 30, 2019·The Journal of Chemical Physics·Daniel R Nascimento, A Eugene DePrince
Jul 3, 2020·The Journal of Chemical Physics·Karol Kowalski, Nicholas P Bauman
Aug 20, 2020·Chemical Reviews·Xiaosong LiKenneth Lopata
May 29, 2021·The Journal of Physical Chemistry. a·Pascal KrauseAnnika Bande
Jun 15, 2021·The Journal of Physical Chemistry. a·Brandon C CooperA Eugene DePrince
Jan 29, 2019·Journal of Chemical Theory and Computation·Hongbin LiuXiaosong Li
Dec 30, 2021·Journal of Chemical Theory and Computation·Vladislav Kochetov, Sergey I Bokarev

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