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The RRS-PBC Method: Bridge Finite Cluster to Crystalline Bulk Solid
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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(English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448Article in journal (Other academic) Submitted
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-34419OAI: oai:DiVA.org:kth-34419DiVA: diva2:421122
Note
QS 20120328Available from: 2011-06-07 Created: 2011-06-07 Last updated: 2017-12-11Bibliographically approved
In thesis
1. A new generation density functional towards chemical accuracy
Open this publication in new window or tab >>A new generation density functional towards chemical accuracy
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculationcritically depends on the quality of the exchange-correlation functional.This thesis focuses on the development and validation of the so-called dou-bly hybrid density functionals (DHDFs). DHDFs present a new generation offunctionals, which not only have a non-local orbital-dependent component in theexchange part, but also incorporate the information of unoccupied orbitals in thecorrelation part. I will first give an overview of modern DFT in the introductorychapters, emphasizing the theoretical bases of a newly developed DHDF, XYG3.I will then present further examination of XYG3 and new development on top ofXYG3, leading to XYG3o and XYG3s. Attempts have also been made to extractband structure information of a periodic system from cluster model calculations.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2011. 56 p.
Series
Trita-BIO-Report, ISSN 1654-2312
National Category
Industrial Biotechnology
Identifiers
urn:nbn:se:kth:diva-33857 (URN)978-91-7501-022-9 (ISBN)
Public defence
2011-06-15, FB42, AlbaNova, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20110607Available from: 2011-06-07 Created: 2011-05-20 Last updated: 2011-06-07Bibliographically approved

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