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Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High

Mikael Scott1, Mickael G Delcey1,2

  • 1Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.

Journal of Chemical Theory and Computation
|August 19, 2023
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This summary is machine-generated.

We developed efficient methods for calculating complex linear response functions using the complex polarization propagator (CPP) approach in quantum chemistry. These advancements speed up calculations and reduce memory usage for large systems like molecules with nearly 100 atoms.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Efficient evaluation of complex linear response functions is crucial for multiconfigurational self-consistent field (MCSCF) wave functions.
  • Existing methods face challenges with memory footprint and computational time for large-scale calculations.

Purpose of the Study:

  • To present novel developments for highly efficient evaluation of complex linear response functions.
  • To address bottlenecks in large-scale complex polarization propagator (MC-CPP) calculations.
  • To introduce a new method for decomposing MC-CPP spectra.

Main Methods:

  • Implementation of direct evaluation of linear response properties using the complex polarization propagator (CPP) approach within Tamm-Dancoff approximation (TDA) and random phase approximation (RPA).
  • Utilizing real algebra with symmetric and antisymmetric trial vectors.
  • Employing singular value decomposition (SVD) to limit trial vector subspace size.
  • Developing an efficient parallel implementation and dynamic addition of linear response equations.
  • Presenting a novel methodology for approximate spectral decomposition into orbital excitations.

Main Results:

  • Successfully implemented efficient MC-CPP calculations addressing memory and computational time.
  • Demonstrated performance with numerical examples, including X-ray spectra of large molecules.
  • Investigated the impact of core orbital inclusion in active space for X-ray spectroscopy of metal complexes.

Conclusions:

  • The developed methods significantly improve the efficiency of complex linear response calculations.
  • The approach is applicable to large molecular systems and various spectroscopic applications.
  • The spectral decomposition method provides intuitive insights into electronic transitions.