Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics

DOI10.1137/130911585zbMath1295.81145arXiv1302.7292OpenAlexW2027400570MaRDI QIDQ2875010

Emanuel H. Rubensson, Anders M. N. Niklasson

Publication date: 13 August 2014

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1302.7292

zbMATH Keywords

density functional theorymatrix functionsinterior eigenvaluesrecursive expansionBorn-Oppenheimer molecular dynamicsdensity matrix purificationFermi operator expansionhomo-lumo gaplinear scaling electronic structure theorynonmonotonic expansionscale-and-fold accelerationtrace-correcting purification

Mathematics Subject Classification ID

Related Items (1)

Sparse approximate matrix-matrix multiplication for density matrix purification with error control

This page was built for publication: Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics