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Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra.

ABSTRACT: Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials. To support the interpretation of experimental spectra, we assess the performance of a first-principles approach that combines linear-response time-dependent density (TDDFT) functional theory with the Δ self-consistent field (ΔSCF) approach. In particular, we first use TDDFT to calculate the core-level spectrum and then shift the spectrum such that the lowest excitation energy from TDDFT agrees with that from ΔSCF. We apply this method to several small molecules and find encouraging agreement between calculated and measured spectra.

SUBMITTER: Annegarn M

PROVIDER: S-EPMC9753589 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra.

Annegarn Marcus M Kahk Juhan Matthias JM Lischner Johannes J

Journal of chemical theory and computation 20221116 12

Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical structure of materials. To support the interpretation of experimental spectra, we assess the performance of a first-principles approach that combines linear-response time-dependent density (TDDFT) functional theory with the Δ self-consistent field (ΔSCF) approach. I ...[more]

PMID: 36383053

Dataset Information

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra.

Publications

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra.

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