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  • Open Access

Transcorrelated approach to the thermodynamic limit

Hongjun Luo*

Ali Alavi†

  • *Contact author: h.luo@fkf.mpg.de
  • †Contact author: a.alavi@fkf.mpg.de
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Phys. Rev. B 113, 165146 – Published 27 April, 2026

DOI: https://doi.org/10.1103/jwz7-f23z

Abstract

For electronic structure calculations of periodic extended systems based on many-body wave functions, we investigate the utility of a similarity transformation of the Hamiltonian in the thermodynamic limit, followed by a treatment of the resulting transcorrelated Hamiltonian within a supercell approximation. Using a correlation factor fulfilling the long-range asymptotic condition of the uniform electron gas, the effective potential of the transcorrelated Hamiltonian decays much faster than the original Coulomb potential. This is found to significantly speed up the convergence of the supercell energies towards the thermodynamic limit.

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Outline

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Phys. Rev. B 113, 165146– Published 27 April, 2026
  • Received 19 January 2026
  • Revised 23 March 2026
  • Accepted 9 April 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by Max Planck Society.

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