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Transcorrelated Theory with Pseudopotentials.

Kristoffer Simula1, Evelin Martine Corvid Christlmaier1, Maria-Andreea Filip1

  • 1Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.

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|May 13, 2025
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Summary
This summary is machine-generated.

This study introduces pseudopotentials into the transcorrelated method, accelerating calculations and reducing costs for electronic structure theory. This approach achieves chemically accurate results for atoms and molecules, enabling studies of larger systems.

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Area of Science:

  • Computational quantum chemistry
  • Electronic structure theory

Background:

  • The transcorrelated (TC) method enhances computational electronic structure theory by improving basis set convergence and wave function compactness.
  • Jastrow factorization is key to the TC method's similarity transformation of the Schrödinger equation.

Purpose of the Study:

  • To integrate pseudopotentials (PPs) into the transcorrelated (TC) framework.
  • To accelerate Jastrow factor optimization and reduce computational expenses within the TC method.
  • To evaluate the accuracy and applicability of the new pseudopotential-based TC method.

Main Methods:

  • Incorporation of pseudopotentials (PPs) into the transcorrelated (TC) theoretical framework.
  • Optimization of Jastrow factors within the TC method with PPs.
  • Application to calculate ionization potentials, atomization energies, and dissociation curves for first-row atoms and molecules.

Main Results:

  • The pseudopotential-based TC method significantly accelerates Jastrow factor optimization.
  • Reduced computational costs are achieved without sacrificing accuracy.
  • Chemically accurate descriptions were obtained for ionization potentials, atomization energies, and dissociation curves.

Conclusions:

  • Pseudopotentials (PPs) integrated into the transcorrelated (TC) method provide chemically accurate results for various systems.
  • The new method offers guidelines for future theoretical development and applications.
  • This advancement enables the application of TC methods to larger and more complex systems, including transition metals and solid-state materials.