Skip to content
DraconiticResearch
Search Sources API
203,203 studies31 sourcesUpdated 7 min ago
PreprintarXiv licencearXiv

Conditional probability density functional theory for solids

  • Peiwei You
  • Ryan Pederson
  • Kieron Burke
  • E. K. U. Gross
Open at sourcePDFDOICite

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.

Versions

Related

  1. Octupole deformation in even-even Ra isotopes from covariant density functional theory with localized exchange terms in a three-dimensional lattice space
    Z.Y. Dong, Z.X. Ren, Q. Zhao +1
    Physics Letters BPeer-reviewedCC BY 4.0Full textNuclear physicsCrossref
  2. The inverse problem of time-dependent density functional theory on the torus
    Asbjørn Bækgaard Lauritsen, Mathieu Lewin, Jakob Oldenburg
    HALPreprintarXiv licenceFull textPhysical chemistryMathematical physicsHALarXiv
  3. Bulk Boundary Condition for Semi-Infinite Surfaces in Density Functional Theory
    Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
    Journal of Chemical Theory and ComputationPeer-reviewedCC BY 4.0Full textAtomic, molecular & optical physicsPMC
  4. Time-Dependent Density Functional Theory with Coulomb Interactions
    Asbjørn Bækgaard Lauritsen, Mathieu Lewin, Jakob Oldenburg
    HALPreprintarXiv licenceFull textPhysical chemistryMathematical physicsHALarXiv
  5. Current density functional theory in the age of generalized Kohn-Sham theories
    Giovanni Vignale
    arXivPreprintarXiv licenceFull textCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@misc{you2026conditional,
  title = {{Conditional probability density functional theory for solids}},
  author = {Peiwei You and Ryan Pederson and Kieron Burke and E. K. U. Gross},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2605.13226},
  eprint = {2605.13226},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2605.13226},
}
RIS
TY  - UNPB
TI  - Conditional probability density functional theory for solids
AU  - Peiwei You
AU  - Ryan Pederson
AU  - Kieron Burke
AU  - E. K. U. Gross
PY  - 2026
DA  - 2026/09/30
PB  - arXiv
DO  - 10.48550/arxiv.2605.13226
UR  - https://arxiv.org/abs/2605.13226
AB  - 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 CsV_3Sb_5, 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.
ER  -