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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...
Overlapping fragments method for electronic structure calculation of large systems
fragments method electronic structure calculation of large systems
2010/11/25
We present a method for the calculation of electronic structure of systems that contain tens of
thousands of atoms. The method is based on the division of the system into mutually overlapping
fragme...