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

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Basis Sets and Band Structures,hen applied within an imperfect basis set. Using this simple model it was possible to identify some of the problems caused by “bad” basis sets, which in . will correspond to NGWFs which have not been sufficiently well optimized, an inadequate number of NGWFs, or NGWFs with radii which are not big enough.

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Theoretical Spectroscopy,ution. This has allowed for example the study of biological cells using X-ray microscopy on the nano-scale and the ability to control chemical reactions by activating an electronic excitation. See Onida . [1] Onida and references within for more examples.

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Results and Discussion,or systems containing up to 1000 atoms, which was the maximum system size tested. Finally, we discuss some of the limitations of the method, highlighting the importance of systematic convergence for conduction calculations. All orbital, NGWF and atomic structure plots here and elsewhere were plotted with XCrySDen [1].

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s beschrieben, einschlie?lich der Reflektionsebene der Therapeutin..Die fünf Fallgeschichten repr?sentieren:.- .Lebensgeschichten.: .Sie beschreiben biographische Entwicklungen psychischer Krisen und ?nderungsprozesse einschlie?lich relevanter existentieller Themen .- .Therapiegeschichten.:. Sie geb

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Laura Ratcliffs beschrieben, einschlie?lich der Reflektionsebene der Therapeutin..Die fünf Fallgeschichten repr?sentieren:.- .Lebensgeschichten.: .Sie beschreiben biographische Entwicklungen psychischer Krisen und ?nderungsprozesse einschlie?lich relevanter existentieller Themen .- .Therapiegeschichten.:. Sie geb

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Laura Ratcliffs beschrieben, einschlie?lich der Reflektionsebene der Therapeutin..Die fünf Fallgeschichten repr?sentieren:.- .Lebensgeschichten.: .Sie beschreiben biographische Entwicklungen psychischer Krisen und ?nderungsprozesse einschlie?lich relevanter existentieller Themen .- .Therapiegeschichten.:. Sie geb