CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.
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Conditional probability density functional theory for solids
CP-DFT on periodic solids gives the exchange-correlation hole directly, exposing d-orbital correlations in CsV3Sb5 that standard DFT misses and that enhance charge-density-wave signals.