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

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

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Received: 19 November 2013; in revised form: 3 March 2014 / Accepted: 4 March 2014 / Published: 14 March 2014
(This article belongs to the Section Computational Chemistry)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: quasi-independent optimization; rayleigh quotient iteration; J-symmetry; random phase approximation; time-dependent density functional theory; inexact linear algebra
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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.

AMA Style

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

Chicago/Turabian Style

Challacombe, Matt. 2014. "Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations." Computation 2, no. 1: 1-11.

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