dc.contributor.author |
Singh, Aditi |
dc.contributor.author |
Kumar, Vignesh Balaji |
dc.contributor.author |
Grabowski, Ireneusz |
dc.contributor.author |
Śmiga, Szymon |
dc.date.accessioned |
2023-09-19T19:01:29Z |
dc.date.available |
2023-09-19T19:01:29Z |
dc.date.issued |
2023 |
dc.identifier.citation |
Musiał Monika, Grabowski Ireneusz (red.): Polish Quantum Chemistry from Kołos to Now, 2023, pp. 297-317 |
dc.identifier.isbn |
978-0-443-18594-6 |
dc.identifier.other |
https://doi.org/10.1016/bs.aiq.2023.01.003 |
dc.identifier.uri |
http://repozytorium.umk.pl/handle/item/6917 |
dc.description.abstract |
The numerical evidence is provided showing that the physical solutions, in a finite basis set, of the optimized effective potential equations (OEP) in the context of the Kohn-Sham Density Functional Theory (KS-DFT) can only be obtained by employing the proper regularization procedure in the OEP method together with a judicious choice of basis sets used in the KS OEP calculations.
The regularisation relies on the truncated singular value decomposition procedure to obtain the pseudoinverse of the density-density response matrix. We are showing that this is a critical aspect in determining the stable and numerically accurate solutions of the KS-OEP equations for the exchange-only and correlated cases. |
dc.description.sponsorship |
S.Ś. thanks to the Polish National Science Center
for the partial financial support under Grant No.
2020/37/B/ST4/02713. I.G. and V.K. thank the Polish
National Science Center for the partial financial support
under Grant No. 2020/39/O/ST4/00005. For the
purpose of Open Access, the author has applied a CCBY
public copyright license to any Author Accepted
Manuscript (AAM) version arising from this submission. |
dc.language.iso |
eng |
dc.publisher |
Elsevier |
dc.relation.ispartofseries |
Advances in Quantum Chemistry;vol. 87 |
dc.rights |
Attribution 4.0 Poland |
dc.rights.uri |
https://creativecommons.org/licenses/by/4.0/deed.pl |
dc.subject |
Optimised Effective Potential Method |
dc.subject |
Singular Value Decomposition |
dc.subject |
Regularization |
dc.subject |
Kohn-Sham Density Functional Theory |
dc.subject |
OEP |
dc.subject |
Finite basis Set Implementation |
dc.subject |
OEPx |
dc.subject |
OEP-GL2 |
dc.title |
Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework |
dc.type |
info:eu-repo/semantics/article |