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- W2003656569 abstract "We review the application of the finite element (FE) method to ab initio electronic structure calculations in solids. The FE method is a general approach for the solution of differential and integral equations which uses a strictly local, piecewise-polynomial basis. Because the basis is composed of polynomials, the method is completely general and its accuracy is systematically improvable. Because the basis is strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited for parallel implementation. The method thus combines significant advantages of both real-space-grid and basis-oriented approaches, and so is well suited for large, accurate ab initio calculations. We review the construction and properties of the required FE bases and their use in the self-consistent solution of the Kohn–Sham equations of density functional theory." @default.
- W2003656569 created "2016-06-24" @default.
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- W2003656569 date "2005-04-01" @default.
- W2003656569 modified "2023-10-16" @default.
- W2003656569 title "Finite element methods in<i>ab initio</i>electronic structure calculations" @default.
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- W2003656569 doi "https://doi.org/10.1088/0965-0393/13/3/r01" @default.
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