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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...