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Geometric phase in coupled cluster theory.

David M G Williams1, Eirik F Kjønstad1, Todd J Martínez1

  • 1Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA.

The Journal of Chemical Physics
|June 7, 2023
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Summary
This summary is machine-generated.

Coupled cluster theory incorrectly describes conical intersections but still captures the geometric phase effect. This suggests defective conical intersections are local artifacts, allowing accurate dynamics predictions if approached cautiously.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Single-reference theories, including coupled cluster (CC), often fail to accurately describe the topography of conical intersections (CIs) between excited electronic states, leading to
  • defective
  • CIs.

Purpose of the Study:

  • To investigate the accurate reproduction of the geometric phase effect (GPE) around defective excited-state CIs within coupled cluster theory.
  • To analyze the theoretical underpinnings of defective CI topography and their implications for nuclear dynamics.

Main Methods:

  • Analytical and numerical investigations using a non-Hermitian generalization of the linear vibronic coupling approach.
  • Theoretical analysis of coupled cluster methods in the context of excited electronic states and CIs.

Main Results:

  • Coupled cluster theory correctly reproduces the geometric phase effect (GPE) when navigating around defective excited-state conical intersections (CIs).
  • The non-Hermitian vibronic coupling approach qualitatively explains the characteristic shape of defective CIs and their seams.
  • The GPE's presence indicates that defective CIs are local, not global, artifacts.

Conclusions:

  • Defective conical intersections in coupled cluster theory are local artifacts, not fundamental limitations.
  • Accurate coupled cluster methods can predict nuclear dynamics, including GPE, provided the nuclear wavepacket avoids close proximity to CIs.