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Corrections to the density-functional theory electronic spectrum: copper phthalocyanine
- 1.0335721 - FZÚ 2010 RIV DE eng J - Journal Article
Vázquez, H. - Jelínek, Pavel - Brandbyge, M. - Jauho, A.P. - Flores, F.
Corrections to the density-functional theory electronic spectrum: copper phthalocyanine.
[Korekce elektronového spektra funkcionalu hustoty: Cu-phthalocyanine.]
Applied Physics A - Materials Science & Processing. Roč. 95, č. 1 (2009), s. 257-263. ISSN 0947-8396. E-ISSN 1432-0630
R&D Projects: GA AV ČR KAN400100701; GA AV ČR IAA1010413; GA AV ČR IAA100100616
Institutional research plan: CEZ:AV0Z10100521
Keywords : DFT * gap problem * electronic structure * copper phthalocyanine
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.595, year: 2009
A method for improving the electronic spectrum of standard DFT calculations is presented, and its application is disscused for the case of the copper phthalocyanine (CuPc) molecule.
Prezentujeme metodu zlepsující elektronické spektrum standardníéch DFT výpočtů a její aplikace je diskutována na případu molekuly CuPc.
Permanent Link: http://hdl.handle.net/11104/0005646
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