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Titlebook: Computing the Optical Properties of Large Systems; Tim Joachim Zuehlsdorff Book 2015 Springer International Publishing Switzerland 2015 De

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發(fā)表于 2025-3-21 18:25:17 | 只看該作者 |倒序瀏覽 |閱讀模式
書目名稱Computing the Optical Properties of Large Systems
編輯Tim Joachim Zuehlsdorff
視頻videohttp://file.papertrans.cn/235/234822/234822.mp4
概述Nominated as an outstanding Ph.D. thesis by Imperial College London, UK.Presents a full introduction to density-functional theory (DFT) and time-dependent DFT with a special focus on standard algorith
叢書名稱Springer Theses
圖書封面Titlebook: Computing the Optical Properties of Large Systems;  Tim Joachim Zuehlsdorff Book 2015 Springer International Publishing Switzerland 2015 De
描述This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the?linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This?extends the range?of TDDFT, which on its own cannot tackle?many of the large and interesting systems in materials science and computational biology. The strengths of the?approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.
出版日期Book 2015
關(guān)鍵詞Density functional theory for computational biology; Electronic Properties of Organic Crystals; Electr
版次1
doihttps://doi.org/10.1007/978-3-319-19770-8
isbn_softcover978-3-319-37013-2
isbn_ebook978-3-319-19770-8Series ISSN 2190-5053 Series E-ISSN 2190-5061
issn_series 2190-5053
copyrightSpringer International Publishing Switzerland 2015
The information of publication is updating

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沙發(fā)
發(fā)表于 2025-3-21 23:05:35 | 只看該作者
Morphogenesis and Mental Process,e considered in detail, the first one of which, the study of environmental effects on the excitons localised on bacteriochlorophyll (Bchl) sites in the Fenna-Matthews-Olson complex, has already been briefly introduced in the last chapter.
板凳
發(fā)表于 2025-3-22 03:23:58 | 只看該作者
https://doi.org/10.1007/b102390When the theory of quantum mechanics was developed in the early 20th century, it caused the most groundbreaking revolution in scientific thinking since the publication of Newton’s . over 200 years prior.
地板
發(fā)表于 2025-3-22 07:36:30 | 只看該作者
5#
發(fā)表于 2025-3-22 09:06:16 | 只看該作者
Morphogenesis and Mental Process,In this chapter, the focus lies on the approximate evaluation of excited states in the many-electron system. The discussion is limited to neutral excitations in which the many-electron system couples to light by absorbing photons of specific wavelengths.
6#
發(fā)表于 2025-3-22 16:21:20 | 只看該作者
Morphogenesis and Mental Process,In order to derive a linear-scaling TDDFT approach, it is first necessary to briefly introduce some of the special features of the DFT implementation as compared with conventional linear-scaling approaches.
7#
發(fā)表于 2025-3-22 18:52:14 | 只看該作者
Morphogenesis and Mental Process,In this section, an approach to solve for the lowest eigenstates of the TDDFT linear-response equation in linear scaling effort is outlined and its implementation in the ONETEP code is discussed in some detail.
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發(fā)表于 2025-3-22 21:39:47 | 只看該作者
9#
發(fā)表于 2025-3-23 02:23:58 | 只看該作者
https://doi.org/10.1007/b102390In this chapter, some conclusions that can be derived from points raised in Chap.?. regarding the sparsity structure of the response density matrix are discussed in more detail.
10#
發(fā)表于 2025-3-23 07:19:55 | 只看該作者
https://doi.org/10.1007/b102390In conclusion, an approach has been outlined to compute optical properties of very large systems previously inaccessible with conventional methods.
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