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Transcorrelated wave-function framework for solids: An application to bulk and defected silicon

Kristoffer Simula1, Johannes Hauskrecht1, Evelin Martine Corvid Christlmaier1, Pablo Lopez-Rios1, Daniel Kats1, Denis Usvyat2, and Ali Alavi1,3

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Phys. Rev. B 113, 195125 – Published 15 May, 2026

DOI: https://doi.org/10.1103/d65l-5865

Abstract

Accurate wave-function descriptions of pristine and defected solids remain challenging because of the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and correlated wave-function approaches systematically improve correlation, basis-set incompleteness continues to limit practical accuracy. Here, we present a study of transcorrelated (TC) many-body wave-function methods on properties of solid state systems. We augment the existing xTC theory to periodic systems, and establish an unified transcorrelated embedding framework that integrates periodic TC theory with fragment-based correlated solvers. Using silicon as a test case, we validate the method against coupled-cluster, FCIQMC, and diffusion Monte Carlo benchmarks for bulk. Then, we apply transcorrelated embedding to the calculation of formation energies of two silicon self-interstitials. The TC Hamiltonian yields rapid basis convergence and quantitatively reliable defect formation energies at the triple-ζ level, substantially reducing the basis-set bottleneck for wave-function treatments of crystalline defects.

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Phys. Rev. B 113, 195125– Published 15 May, 2026
  • Received 9 December 2025
  • Revised 20 March 2026
  • Accepted 6 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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