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Multi-state pair-density functional theory.

Jie J Bao1, Chen Zhou, Zoltan Varga

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA. gagliard@umn.edu truhlar@umn.edu.

Faraday Discussions
|September 17, 2020
PubMed
Summary
This summary is machine-generated.

New extended multi-state pair-density functional theory (XMS-PDFT) and variational multi-state-PDFT (VMS-PDFT) methods offer balanced, efficient calculations for electronic states. These methods avoid unphysical crossings and are computationally less expensive than XMS-CASPT2, enabling larger system studies.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multi-configuration pair-density functional theory (MC-PDFT) is effective for ground and excited states.
  • Standard MC-PDFT can yield unphysical potential energy surface crossings near conical intersections due to lack of electronic state interaction.
  • State-interaction pair-density functional theory (SI-PDFT) addresses this but is computationally inconvenient and treats states unequally.

Purpose of the Study:

  • Introduce novel extended multi-state-PDFT (XMS-PDFT) and variational multi-state-PDFT (VMS-PDFT) methods.
  • Develop computationally efficient and balanced approaches for treating nearly degenerate electronic states.
  • Enable accurate calculations for larger, complex molecular systems.

Main Methods:

  • XMS-PDFT utilizes intermediate states from extended multi-configuration quasi-degenerate perturbation theory (XMC-QDPT).
  • VMS-PDFT determines intermediate states by maximizing the sum of MC-PDFT energies.
  • Fourier series expansion (FMS-PDFT) is proposed for convenient VMS-PDFT optimization, implemented with configuration-interaction and density-matrix-renormalization-group solvers.

Main Results:

  • FMS-PDFT successfully treated all tested systems except O3.
  • XMS-PDFT performed well for all eight systems, except for a mixed-valence case.
  • Both XMS-PDFT and VMS-PDFT demonstrated lower computational cost compared to XMS-CASPT2.

Conclusions:

  • XMS-PDFT and VMS-PDFT provide balanced and efficient methods for multi-state calculations.
  • These new methods overcome limitations of previous approaches, offering improved treatment of electronic state interactions.
  • The reduced computational expense allows for accurate, well-correlated calculations on significantly larger molecular systems.