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Co-iterative augmented Hessian method for orbital optimization

Sun, Qiming (2016) Co-iterative augmented Hessian method for orbital optimization. . (Unpublished)

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Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH) method. In this method, the orbital optimization is embedded in the diagonalization procedure for augmented Hessian (AH) eigenvalue equation. Hessian approximations can be easily employed in this method to improve the computational costs. We numerically performed the CIAH algorithm with SCF convergence of 20 challenging systems and Boys localization of C60 molecule. We found that CIAH algorithm has better SCF convergence and less computational costs than direct inversion iterative subspace (DIIS) algorithm. The numerical tests suggest that CIAH is a stable, reliable and efficient algorithm for orbital optimization problem.

Item Type:Report or Paper (Discussion Paper)
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URLURL TypeDescription Paper
Sun, Qiming0000-0003-0528-6186
Record Number:CaltechAUTHORS:20170104-144624141
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73225
Deposited By: Tony Diaz
Deposited On:04 Jan 2017 22:59
Last Modified:03 Oct 2019 16:25

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