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An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration

Gunter Hermann1, Vincent Pohl1, Jean Christophe Tremblay1

  • 1Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, Berlin, 14195, Germany.

Journal of Computational Chemistry
|August 3, 2017
PubMed
Summary

This study introduces a scalable computational framework for analyzing electron dynamics. The hybrid time-dependent density functional theory/configuration interaction singles (TDDFT/CIS) method accurately models laser-driven molecular excitations.

Keywords:
correlated electron dynamicselectron densityelectronic current densityelectronic flux densitytime-dependent density functional theory

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Electronic Structure Theory

Background:

  • Accurate analysis of correlated many-electron dynamics is crucial for understanding molecular behavior.
  • Existing methods often lack scalability or are limited to variational approaches.
  • Bridging time-dependent density functional theory (TDDFT) with configuration interaction singles (CIS) offers a promising avenue.

Purpose of the Study:

  • To extend an existing framework for analyzing and visualizing correlated many-electron dynamics.
  • To implement a non-variational, highly scalable electronic structure method.
  • To compute fundamental one-electron quantities for time-dependent electronic systems.

Main Methods:

  • An explicitly time-dependent electronic wave packet is represented as a linear combination of N-electron wave functions at the CIS level.
  • Reference calculations utilize time-dependent density functional theory (TDDFT).
  • The hybrid TDDFT/CIS wave packet is processed using the open-source Python program detCI@ORBKIT.

Main Results:

  • The framework computes one-electron quantities like difference electronic densities and transient electronic flux densities.
  • Benchmarking against wave function data for LiH shows good quantitative agreement for laser-driven excitation.
  • Scalability is demonstrated with broadband excitation of an organic chromophore, revealing charge migration mechanisms.

Conclusions:

  • The developed hybrid TDDFT/CIS method provides a scalable and accurate approach for studying electron dynamics.
  • The detCI@ORBKIT tool enables detailed analysis of molecular excitations and charge migration.
  • This framework facilitates a deeper understanding of fundamental electronic processes in molecules.