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Bridging Constrained Random-Phase Approximation and Linear Response Theory for Computing Hubbard Parameters

Alberto Carta1,2,*, Iurii Timrov2,†, Sophie Beck3, and Claude Ederer1,‡

  • 1Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland
  • 2PSI Center for Scientific Computing, Theory, and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland
  • 3Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA

  • *Contact author: alberto.carta@psi.ch
  • †Contact author: iurii.timrov@psi.ch
  • ‡Contact author: edererc@ethz.ch
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Phys. Rev. Lett. 137, 046503 – Published 20 July, 2026

DOI: https://doi.org/10.1103/nkm7-wycf

Abstract

The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a systematic comparison of the two most widely used approaches to compute this parameter, i.e., linear response theory (LRT) and the constrained random-phase approximation (cRPA), using a unified framework based on the use of maximally localized Wannier functions. We show that, even in cases of partially filled well-separated interacting subspaces, for which there is no ambiguity in the application of both techniques, the U in LRT and cRPA can differ as much as 30%. We demonstrate that this discrepancy arises from two main differences: neglecting the response of the exchange-correlation potential in cRPA and additional excitation channels in LRT. By taking these differences into account, we can achieve near perfect agreement between the two techniques. Moreover, we show that in cases with strong hybridization between interacting and screening subspaces, the application of cRPA becomes ambiguous and can lead to unrealistically small U values, while LRT remains well-behaved. Our Letter formally connects both methods, sheds light on their strengths and limitations, and emphasizes the importance of using a consistent set of Wannier orbitals to ensure transferability of U values between different implementations.

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Phys. Rev. Lett. 137, 046503– Published 20 July, 2026
  • Received 13 May 2025
  • Revised 23 December 2025
  • Accepted 29 May 2026
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