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Updated: Jun 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Approximate Functionals for Multistate Density Functional Theory.

Alexander Humeniuk1

  • 1Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa-Oiwakecho, Sakyo-Ku, Kyoto 606-8502, Japan.

Journal of Chemical Theory and Computation
|June 21, 2024
PubMed
Summary
This summary is machine-generated.

A new density functional theory for excited states reveals universal matrix functionals for electronic properties. This work provides the first approximation to multistate functionals, crucial for accurately calculating electronic interactions.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Density functional theory (DFT) traditionally focuses on ground states.
  • Excited states in quantum chemistry present significant computational challenges.
  • Accurate modeling of electronic interactions is vital for understanding chemical and physical processes.

Purpose of the Study:

  • To develop a novel, rigorous density functional theory (DFT) for excited electronic states.
  • To establish a universal functional of the matrix density for kinetic and electron-repulsion operators.
  • To propose the first approximation for multistate universal functionals.

Main Methods:

  • Formulating a projection of kinetic and electron-repulsion operators onto the subspace of lowest electronic states.
  • Adapting the Thomas-Fermi-Dirac-von Weizsäcker model and homogeneous electron gas correlation energy into matrix functionals.
  • Ensuring matrix functionals transform correctly under basis set transformations and recover ground-state functionals for single states.

Main Results:

  • The developed multistate universal functional is independent of the number of electronic states and is analytic.
  • The approximation accurately reproduces matrix elements of the electron-repulsion operator for LiF, including off-diagonal elements representing inter-state interactions.
  • The kinetic energy functional shows the largest error, indicating a need for improved constraints.

Conclusions:

  • The study presents a significant advancement in DFT for excited states by introducing matrix functionals.
  • The proposed approximation shows promise for accurately calculating electronic interactions, even off-diagonal Hamiltonian elements.
  • Further development is required, particularly for the kinetic energy functional, to improve accuracy beyond the local density approximation.