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Computation 2014, 2(1), 1-11; doi:10.3390/computation2010001

Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Received: 19 November 2013 / Revised: 3 March 2014 / Accepted: 4 March 2014 / Published: 14 March 2014
(This article belongs to the Section Computational Chemistry)
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Abstract

A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B). Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel) Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3) carbon nanotube segment. View Full-Text
Keywords: quasi-independent optimization; rayleigh quotient iteration; J-symmetry; random phase approximation; time-dependent density functional theory; inexact linear algebra quasi-independent optimization; rayleigh quotient iteration; J-symmetry; random phase approximation; time-dependent density functional theory; inexact linear algebra
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Challacombe, M. Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations. Computation 2014, 2, 1-11.

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