Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations

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• 作者：Julien Pilm茅 ; Eric Renault ; Tahra Ayed ; Gilles Montavon ; Nicolas Galland
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：September 11, 2012
• 年：2012
• 卷：8
• 期：9
• 页码：2985-2990
• 全文大小：239K
• 年卷期：v.8,no.9(September 11, 2012)
• ISSN：1549-9626

文摘

We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I₂ and At₂ species as a test set, we show that the ELF analysis is suitable to evaluate the spin鈥搊rbit effects on the electronic structure. Beyond these examples, this approach opens up new opportunities for the bonding analysis of large molecular systems involving heavy and superheavy elements.