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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...
A Non-Linear Eigensolver-Based Alternative to Traditional Self-Consistent Electronic Structure Calculation Methods
density functional theory electronic structure eigenvalue self consistent field FEAST
2014/12/8
This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAS...
First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
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...
Electronic structure of boron-doped diamond with B–H complex and B pair
superconductivity diamond B–H complex boron pair
2010/10/12
The electronic structure of boron–hydrogen complex and boron pair in diamond are studied by
first-principles density-functional calculations with supercell models. The electronic structure
calculate...
专著信息
书名
Infrared probe of the electronic structure and charge dynamics of Na0.7CoO2
语种
英文
撰写或编译
作者
N. L. Wang,P. Zheng,D. Wu,Y. C. Ma,T. Xiang,R. Y. Jin,D. Mandrus
第一作者单位
出版社
Phys. Rev. Lett. 93, 2370...
专著信息
书名
Electronic Structure of Relaxor Ferroelectrics Pb(Mg1/3Nb2/3)O3
语种
英文
撰写或编译
作者
K Yang,C L Wang,J C Li,
第一作者单位
出版社
Integrated Ferroelectircs (published in Apr 2006)
出版地
出版日期
2006年
月
日
标准书号
介质类型...
期刊信息
篇名
Stability and electronic structure of AlN nanotubes
语种
英文
撰写或编译
作者
Mingwen Zhao (赵明文),Yueyuan Xia (夏曰源) 等
第一作者单位
刊物名称
Phys. Rev
页面
B 68（2003）235415-1-4
出版日期
2003年
月
日
文章标识(ISSN)
相关项目
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