Imperial College London
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ProfessorJohannesLischner

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 9949j.lischner

 
 
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Location

 

342Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Annegarn:2022:10.1021/acs.jctc.2c00817,
author = {Annegarn, M and Kahk, JM and Lischner, J},
doi = {10.1021/acs.jctc.2c00817},
journal = {Journal of Chemical Theory and Computation},
pages = {7620--7629},
title = {Combining time-dependent density functional theory and the delta scf approach for accurate core-electron spectra},
url = {http://dx.doi.org/10.1021/acs.jctc.2c00817},
volume = {18},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Annegarn,M
AU  - Kahk,JM
AU  - Lischner,J
DO  - 10.1021/acs.jctc.2c00817
EP  - 7629
PY  - 2022///
SN  - 1549-9618
SP  - 7620
TI  - Combining time-dependent density functional theory and the delta scf approach for accurate core-electron spectra
T2  - Journal of Chemical Theory and Computation
UR  - http://dx.doi.org/10.1021/acs.jctc.2c00817
UR  - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000886494100001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
UR  - https://pubs.acs.org/doi/10.1021/acs.jctc.2c00817
UR  - http://hdl.handle.net/10044/1/104760
VL  - 18
ER  -
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