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Coupled-Cluster in Real Space. 2. CC2 Excited States Using Multiresolution Analysis.

Jakob S Kottmann1, Florian A Bischoff1

  • 1Institut für Chemie, Humboldt-Universität zu Berlin , Unter den Linden 6, D-10099 Berlin, Germany.

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Summary
This summary is machine-generated.

This study introduces a novel quantized method for calculating coupled-cluster singles and doubles (CC2) excitation energies in real space. This approach avoids virtual orbitals and accurately handles molecular cusps, showing excellent agreement with existing methods.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Theoretical physics

Background:

  • Coupled-cluster (CC) methods are vital for accurate electronic structure calculations.
  • Calculating CC2 excitation energies often requires significant computational resources.
  • Existing methods may struggle with singularities like nuclear and electronic cusps.

Purpose of the Study:

  • To develop a first quantized approach for CC2 excitation energy calculations.
  • To represent electronic wavefunctions directly in real space.
  • To improve computational efficiency and accuracy by avoiding virtual orbitals.

Main Methods:

  • Employed a quantized approach for CC2 calculations.
  • Utilized adaptive grids and multiresolution analysis for function representation.
  • Explicitly regularized equations to handle nuclear and electronic cusps.

Main Results:

  • Successfully calculated CC2 excitation energies in real space.
  • The method does not require calculation or storage of virtual orbitals.
  • Demonstrated excellent agreement with Linear Combination of Atomic Orbitals (LCAO) results for small molecules.

Conclusions:

  • The developed quantized real-space approach is a viable and accurate method for CC2 calculations.
  • This method offers a promising alternative for electronic structure computations, especially for systems with complex cusp behavior.