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From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations [dataset] Open Access

Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, O4LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a range of insulators and semiconductors, which we then compare to the KS potentials of popular density functional approximations (DFAs). Our results show that different DFAs yield similar electron densities, despite differences in their KS potentials, which originate primarily from the exchange and correlation contribution. We also find that the KS gap from the QMC density is typically larger than the KS gaps of most DFAs, with the exception of Hartree-Fock. Finally, the KS gap is sensitive to the inclusion of semicore states in the pseudopotentials, such that comparison with experiment should be done with caution.

Descriptions

Resource type

Dataset

Contributors

Creator: Ravindran, Visagan ¹
Creator: Johnson, Clio ²
Creator: Drummond, Neil ²
Creator: Clark, Stewart ¹
Creator: Gidopoulos, Nikitas ¹

¹ Durham University, UK
² Lancaster University, UK

Funder

Durham Doctoral Scholarship
Engineering and Physical Sciences Research Council

Research methods

Other description

Data is grouped by material for both CASTEP and CASINO runs. Data used for plots in the supplementary material are in the supp_convg_poten directory.

Keyword

CASTEP
Density inversion
Density functional theory
Electronic structure
Quantum Monte Carlo
Band structure
Kohn-Sham inversion method

Subject

Solids--Density
Electronic Structure
Condensed matter--Research

Location

Language

Cited in

Identifier

ark:/32150/r2q811kj67b
doi:10.15128/r2q811kj67b

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

V. Ravindran

Date Uploaded

29 October 2025, 00:10:50

Date Modified

29 October 2025, 10:10:13

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Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 924350477

Last modified: 2025:10:29 00:37:32+00:00

Filename: data_repo.zip

Original checksum: 4e08a0068a26871ac1e25094e918cf07