• Accepted Paper

Conditional probability density functional theory for solids

Peiwei You, Ryan Pederson, Kieron Burke, and E. K. U. Gross

Phys. Rev. Lett. - Accepted 29 September, 2026

DOI: https://doi.org/10.1103/9cdj-fp6x

Abstract

The recently developed conditional probability density functional theory (CP-DFT) yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available in standard DFT. We present the first results for extended materials with periodic boundary conditions. We validate CP-DFT for weakly correlated Na and Si. We apply it to a stretched hydrogen chain, the prototype of strong correlation. When applied to the Kagome material CsV3Sb5, we find d-orbital correlations that are missing in standard DFT, implying an enhanced finding probability between two separated electrons and a local charge density wave related modulation.

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