Linear Scaling Solution of the Time-Dependent Self-Consistent-Field EquationsReportar como inadecuado




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Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA





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





Autor: Matt Challacombe

Fuente: http://mdpi.com/



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