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A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach.

Thomas-C Jagau1, Dmitry Zuev1, Ksenia B Bravaya2

  • 1†Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, United States.

The Journal of Physical Chemistry Letters
|August 14, 2015
PubMed
Summary

This study introduces a new method for complex absorbing potentials (CAPs) in electronic structure calculations, simplifying the optimization of CAP strength for metastable electronic states and improving numerical convergence for resonance calculations.

Keywords:
equation-of-motion coupled-cluster methodsmetastable statesresonances

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Physics

Background:

  • Metastable electronic states are common in chemistry and physics.
  • Complex absorbing potentials (CAPs) are used to study these states.
  • Current CAP methods require system-specific optimization and lack clear convergence metrics.

Purpose of the Study:

  • To develop a robust and simplified strategy for using CAPs in electronic structure calculations.
  • To overcome the challenges of optimizing CAP strength and achieving numerical convergence.
  • To provide a reliable method for calculating properties of metastable electronic states.

Main Methods:

  • Analysis of resonance wave function behavior.
  • Identification of fully stabilized resonance states with constant density at large CAP strengths (η).
  • Application of an energy correction derived from energy decomposition analysis and response theory to remove finite-strength CAP perturbations.
  • Utilizing Equation of Motion Electron Affinitiy Coupled Cluster Singles Doubles (EOM-EA-CCSD) with Gaussian basis sets.

Main Results:

  • Robust results for resonance calculations are achievable by focusing on fully stabilized resonance states.
  • A simple energy correction method effectively removes the perturbation from finite-strength CAPs.
  • The proposed approach demonstrates utility in calculating shape resonances.

Conclusions:

  • The new CAP strategy simplifies calculations of metastable electronic states.
  • The method offers improved numerical stability and reliability for resonance studies.
  • This approach enhances the applicability of CAPs in computational chemistry and physics.