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Theoretical and Computational Chemistry

Working Paper

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

Kiel Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould

530

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1

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Theoretical and Computational Chemistry

Working Paper

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

Tim Gould, Stefano Pittalis, Julien Toulouse, Eli Kraisler, Leeor Kronik

1,114

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Theoretical and Computational Chemistry

Working Paper

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

John F. Dobson, Janos G. Angyan, Tim Gould

700

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Materials Science

Working Paper

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Musen Li, Jeffrey R. Reimers, John F. Dobson, Tim Gould

980

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Tim Gould, Stefano Pittalis, Leeor Kronik

1,403

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

953

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Theoretical and Computational Chemistry

Working Paper

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Stefan Vuckovic, Tim Gould

623

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Theoretical and Computational Chemistry

Working Paper

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

Tim Gould, Zahed Hashimi, Leeor Kronik, Stephen Dale

458

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Theoretical and Computational Chemistry

Working Paper

Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem

Tim Gould, Gianluca Stefanucci, Stefano Pittalis

811

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Density-driven correlations in many-electron ensembles: theory and application for excited states

Tim Gould, Stefano Pittalis

1,027

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25 results in TIm Gould in Authors: TIm Gould

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

Faraday-Cage Screening Reveals Intrinsic Aspects of the van der Waals Attraction

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

Ensemblization of density-functional theory: Insight from the fluctuation-dissipation theorem

Density-driven correlations in many-electron ensembles: theory and application for excited states

25 results in Authors: TIm Gould