Interior eigenvalues from density matrix expansions in quantum mechanical molecular dynamics

DOI10.1137/130911585MaRDI QIDQ2875010zbMATH OpenOpenAlexFDO

Authors 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, http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-220198

zbMATH Keywords

matrix functionsdensity functional theoryinterior 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

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Dynamics of multibody systems (70E55) Computational methods for problems pertaining to quantum theory (81-08) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Molecular physics (81V55) Many-body theory; quantum Hall effect (81V70) Numerical computation of matrix exponential and similar matrix functions (65F60)

Abstract: An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive density matrix expansions, e.g. [Phys. Rev. B. 66 (2002), p. 155115], which are accelerated by a scale-and-fold technique [J. Chem. Theory Comput. 7 (2011), p. 1233]. The acceleration scheme requires interior eigenvalue estimates, which may be expensive and cumbersome to come by. Here we show how such eigenvalue estimates can be extracted from the recursive expansion by a simple and robust procedure at a negligible computational cost. Our method is illustrated with density functional tight-binding Born-Oppenheimer molecular dynamics simulations, where the computational effort is dominated by the density matrix construction. In our analysis we identify two different phases of the recursive polynomial expansion, the conditioning and purification phases, and we show that the acceleration represents an improvement of the conditioning phase, which typically gives a significant reduction of the computational cost.

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Cited in

(3)

• Sparse approximate matrix-matrix multiplication for density matrix purification with error control
• An interior eigenvalue problem from electronic structure calculations
• On the infinitude of non–zero eigenvalues of the single–electron density matrix for atoms and molecules

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