Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
نویسندگان
چکیده
منابع مشابه
Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems. In this context large nonlinear generalized eigenvalue problems must be solved repeatedly to calculate the electronic ground state of a solid or molecule. Due to the nonlinear nature of this proble...
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ژورنال
عنوان ژورنال: ESAIM: Mathematical Modelling and Numerical Analysis
سال: 2015
ISSN: 0764-583X,1290-3841
DOI: 10.1051/m2an/2014052