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

Computation

关键词: quasi-independent optimization;    rayleigh quotient iteration;    J-symmetry;    random phase approximation;    time-dependent density functional theory;    inexact linear algebra;   

DOI  :  10.3390/computation2010001

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the author; licensee MDPI, Basel, Switzerland.