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1. 1. Efficient Density Matrix Methods for Large Scale Electronic Structure Calculations

   Författare :Anastasia Kruchinina; Emanuel H. Rubensson; Elias Rudberg; David Bowler; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; electronic structure; linear scaling; density matrix; density functional theory; Hartree-Fock; recursive polynomial expansion; density matrix purification; eigenvectors; molecular orbitals; stopping criteria; inverse factorization; matrix sparsity; parallelization; Scientific Computing; Beräkningsvetenskap;

   Sammanfattning : Efficient and accurate methods for computing the density matrix are necessary to be able to perform large scale electronic structure calculations. For sufficiently sparse matrices, the computational cost of recursive polynomial expansions to construct the density matrix scales linearly with increasing system size. LÄS MER