An ab initio effective solid-state photoluminescence by frequency constraint of cluster calculation
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چکیده
منابع مشابه
Ab initio calculation of the Hoyle state.
The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a...
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Youngho Kang,1 Sang Ho Jeon,2 Youngmi Cho,2 and Seungwu Han1,* 1Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 151-755, Korea 2CAE Team, Samsung Display Co., Ltd, 95 Samsung 2-ro, Giheung-gu, Yongin-City, Gyeonggi-Do 446-711, Korea (Received 26 July 2015; revised manuscript received 16 December 2015; published 22 Ja...
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Enzymes which hydrolyse ATP cause an exchange of 180 of labelled Pi in the presence of ADP. A theory for the evaluation of rate constants from an observation of the time dependence of the concentration of the various Pi species is presented. Application to the 180 exchange catalysed by myosin SI as observed by 31P-NMR shows excellent agreement with values o f the rate constants determined earlier.
متن کاملAb initio calculation of inelastic scattering.
Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...
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This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2020
ISSN: 0021-8979,1089-7550
DOI: 10.1063/5.0033417