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Reformulation of the Muffin-Tin Problem in Electronic Structure Calculations within the FEAST Framework
Electronic Structure FEAST Muffin-tin Density Functional Theory
2014/12/8
This thesis describes an accurate and scalable computational method designed to perform nanoelectronic structure calculations. Built around the FEAST framework, this method directly addresses the nonl...
Band Structure Calculations of Strained Semiconductors Using Empirical Pseudopotential Theory
electronic band structure empirical pseudopotential method semiconductor silicon nanowire strain supercell
2014/11/7
Electronic band structure of various crystal orientations of relaxed and strained bulk, 1D and 2D confined semiconductors are investigated using nonlocal empirical pseudopotential method with spin-orb...
First-principle electronic structure calculations within real-space mesh framework: Applications to atoms, molecules and nanostructures
Applied sciences All-electron calculations Electronic structure Real-space mesh techniques Carbon nanotubes
2014/11/7
This dissertation is organized as follows. Beginning with physical background discussions of many-body problems, Chapter 1 introduces the central Kohn-Sham equations of Density Functional Theory for e...
期刊信息
篇名
Density functional calculations on electronic and magnetic properties of Fe-Pt systems
语种
英文
撰写或编译
作者
Yousong Gu,Jian He,Xiaoyuan Zhan,Zhen Ji,Yue Zhang,C. Zhou
第一作者单位
刊物名称
Materials Science F...