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Theoretical unification of hybrid-DFT and DFT plus U methods for the treatment of localized orbitals
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Hungarian Academic Science, Hungary Eotvos Lorand University, Hungary .
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 3, 035146- p.Article in journal (Refereed) Published
Abstract [en]

Hybrid functionals serve as a powerful practical tool in different fields of computational physics and quantum chemistry. On the other hand, their applicability for the case of correlated d and f orbitals is still questionable and needs more considerations. In this article we formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+ U method. The resultant formula indicates that the screening of the onsite electron repulsion is governed by the ratio of the exact exchange in hybrid functionals. Our derivation provides a theoretical justification for adding a DFT+ U-like on-site potential in hybrid-DFT calculations to resolve issues caused by overscreening of localized states. The resulting scheme, hybrid DFT+ V-w, is tested for chromium impurity in wurtzite AlN and vanadium impurity in 4H-SiC, which are paradigm examples of systems with different degrees of localization between host and impurity orbitals.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 90, no 3, 035146- p.
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:liu:diva-109879DOI: 10.1103/PhysRevB.90.035146ISI: 000339974700005OAI: diva2:741597

Funding Agencies|Knut and Alice Wallenberg Foundation "Isotopic Control for Ultimate Materials Properties"; Swedish Research Council (VR) Grants [621-2011-4426, 621-2011-4249]; Swedish Foundation for Strategic Research program SRL Grant [10-0026]; Swedish National Infrastructure for Computing Grants [SNIC 001/12-275, SNIC 2013/1-331]; "Lendulet program" of Hungarian Academy of Sciences; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Linnaeus Environment at Linkoping on Nanoscale Functional Materials (LiLi-NFM) - VR

Available from: 2014-08-28 Created: 2014-08-28 Last updated: 2016-10-11
In thesis
1. Development of theoretical approaches for post-silicon information processing
Open this publication in new window or tab >>Development of theoretical approaches for post-silicon information processing
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Despite knowing the fundamental equations in most of the physics research areas, still there is an unceasing need for theoretical method development, thanks to the more and more challenging problems addressed by the research community. The investigation of post-silicon, non-classical information processing is one of the new and rapidly developing areas that requires tremendous amount of theoretical support, new understanding, and accurate theoretical predictions. My thesis focuses on theoretical method development for solid-state quantum information processing, mainly in the field of point defect quantum bits (qubits) in silicon carbide (SiC) and diamond. Due to recent experimental breakthroughs in this field, there are diverse theoretical problems, ranging from functional development for accurate first principles description of point defects, through complete theoretical characterization of qubits, to the modeling and simulation of actual quantum information protocols, that are needed to be addressed. The included articles of this thesis cover the development of (i) hybrid-DFT+Vw approach for the first principles description of mixed correlated and uncorrelated systems, (ii) zero-field-splitting tensor calculation for solid-state quantum bit characterization, (iii) a comprehensive model for dynamic nuclear spin polarization of solid-state qubits in semiconductors, and (iv) group theoretical description of qubits and novel twodimensional materials for topologically protected states.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2016. 74 p.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1792
National Category
Condensed Matter Physics Other Physics Topics Other Engineering and Technologies not elsewhere specified Computer Science Other Computer and Information Science
urn:nbn:se:liu:diva-131853 (URN)10.3384/diss.diva-131853 (DOI)9789176856826 (Print) (ISBN)
Public defence
2016-11-11, Plank, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Knut and Alice Wallenberg Foundation
Available from: 2016-10-11 Created: 2016-10-11 Last updated: 2016-10-21Bibliographically approved

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