A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding
نویسندگان
چکیده
منابع مشابه
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.
We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application,...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2014
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct500115v