Conditional probability density functional theory for solids

TL;DR

This paper introduces CP-DFT, a novel approach to directly access the exchange-correlation hole in solids, demonstrating its effectiveness on both weakly and strongly correlated materials.

Contribution

The paper presents the first application of CP-DFT to extended periodic solids, revealing new correlation insights beyond standard DFT methods.

Findings

CP-DFT successfully applied to periodic materials like Na and Si.

Revealed d-orbital correlations in $CsV_3Sb_5$ not captured by standard DFT.

Indicated potential for studying strongly correlated systems with CP-DFT.

Abstract

A recently developed approach, 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 from any standard DFT calculation. We present the first results for extended materials with periodic boundary conditions. We demonstrate that CP-DFT works on weakly correlated materials (Na, Si). When applied to the prototypical Kagome material $CsV_3Sb_5$, we find $d$-orbital correlations that are not captured by standard DFT. Such distribution leads to a positive finding probability between two separated electrons and an enhanced charge density wave signal, suggesting a useful approach for strongly correlated systems.