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Titlebook: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory; Laura Ratcliff Book 2013 Springer International Publ

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書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
編輯Laura Ratcliff
視頻videohttp://file.papertrans.cn/703/702499/702499.mp4
概述Nominated as an outstanding Ph.D. thesis by Imperial College London.Awarded the Thomas Young Centre Imperial prize for ‘the most important and innovative contribution to research in the theory and sim
叢書名稱Springer Theses
圖書封面Titlebook: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory;  Laura Ratcliff Book 2013 Springer International Publ
描述The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states.? This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment.? In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
出版日期Book 2013
關(guān)鍵詞Absorption Spectra for Large Electronic Systems; Band Structure Calcuation; Kohn-Sham States; LS-DFT; Li
版次1
doihttps://doi.org/10.1007/978-3-319-00339-9
isbn_softcover978-3-319-03373-0
isbn_ebook978-3-319-00339-9Series ISSN 2190-5053 Series E-ISSN 2190-5061
issn_series 2190-5053
copyrightSpringer International Publishing Switzerland 2013
The information of publication is updating

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Laura Ratcliffr Konzepte -ein besonderes Bedürfnis nach erg?nzender Anleitung für komplexe Praxissituationen haben. Ebenso erfahrene Therapeut(inn)en und alle an Lebens- und Therapiethemen Interessierte, sowie aktuelle und zukünftige Psychotherapiepatient(inn)en werden dieses Buch mit Gewinn lesen. Dieses Buch is
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Laura Ratcliff window to vote locally. The scan window explores all regions by changing the window size. The window operation improves the accuracy of plane detection because the plane is locally consistent and increases the search speed for finding planes. Finally, the performance of the algorithm for real range
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Laura Ratcliffation, interpretation, and analysis tasks, enabling them to experience high degree of interaction and effectiveness in solving engineering problems. The modern engineering design is, and has to be based on the M&S principles, the key enabler to combine multidisciplinary workflows, which manage and s
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Book 2013opies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
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