American Institute of Mathematical Sciences

Advanced
January & February  2009, 23(1&2): 249-264. doi: 10.3934/dcds.2009.23.249

Orbital minimization with localization

Weinan E 2, and  Weiguo Gao 1,

1. 

School of Mathematical Sciences, Fudan University, Shanghai 200433, China
2. 

Department of Mathematics and Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, United States

Received  December 2007 Revised  April 2008 Published  September 2008

Orbital minimization is among the most promising linear scaling algorithms for electronic structure calculation. However, to achieve linear scaling, one has to truncate the support of the orbitals and this introduces many problems, the most important of which is the occurrence of numerous local minima. In this paper, we introduce a simple modification of the orbital minimization method, by adding a localization step into the algorithm. This localization step selects the most localized representation of the subspace spanned by the orbitals obtained during the intermediate stages of the iteration process. We show that the addition of the localization step substantially reduces the chances that the iterations get trapped at local minima.
Keywords: Orbital minimization, conjugate gradient, localization.
Mathematics Subject Classification: Primary: 46N40; Secondary: 35Q40.
Citation: Weinan E, Weiguo Gao. Orbital minimization with localization. Discrete & Continuous Dynamical Systems - A, 2009, 23 (1&2) : 249-264. doi: 10.3934/dcds.2009.23.249
[1]

C.Y. Wang, M.X. Li. Convergence property of the Fletcher-Reeves conjugate gradient method with errors. Journal of Industrial & Management Optimization, 2005, 1 (2) : 193-200. doi: 10.3934/jimo.2005.1.193
[2]

Shishun Li, Zhengda Huang. Guaranteed descent conjugate gradient methods with modified secant condition. Journal of Industrial & Management Optimization, 2008, 4 (4) : 739-755. doi: 10.3934/jimo.2008.4.739
[3]

Guanghui Zhou, Qin Ni, Meilan Zeng. A scaled conjugate gradient method with moving asymptotes for unconstrained optimization problems. Journal of Industrial & Management Optimization, 2017, 13 (2) : 595-608. doi: 10.3934/jimo.2016034
[4]

El-Sayed M.E. Mostafa. A nonlinear conjugate gradient method for a special class of matrix optimization problems. Journal of Industrial & Management Optimization, 2014, 10 (3) : 883-903. doi: 10.3934/jimo.2014.10.883
[5]

Nam-Yong Lee, Bradley J. Lucier. Preconditioned conjugate gradient method for boundary artifact-free image deblurring. Inverse Problems & Imaging, 2016, 10 (1) : 195-225. doi: 10.3934/ipi.2016.10.195
[6]

Wataru Nakamura, Yasushi Narushima, Hiroshi Yabe. Nonlinear conjugate gradient methods with sufficient descent properties for unconstrained optimization. Journal of Industrial & Management Optimization, 2013, 9 (3) : 595-619. doi: 10.3934/jimo.2013.9.595
[7]

Xing Li, Chungen Shen, Lei-Hong Zhang. A projected preconditioned conjugate gradient method for the linear response eigenvalue problem. Numerical Algebra, Control & Optimization, 2018, 8 (4) : 389-412. doi: 10.3934/naco.2018025
[8]

Yu-Ning Yang, Su Zhang. On linear convergence of projected gradient method for a class of affine rank minimization problems. Journal of Industrial & Management Optimization, 2016, 12 (4) : 1507-1519. doi: 10.3934/jimo.2016.12.1507
[9]

Saman Babaie–Kafaki, Reza Ghanbari. A class of descent four–term extension of the Dai–Liao conjugate gradient method based on the scaled memoryless BFGS update. Journal of Industrial & Management Optimization, 2017, 13 (2) : 649-658. doi: 10.3934/jimo.2016038
[10]

Zhong Wan, Chaoming Hu, Zhanlu Yang. A spectral PRP conjugate gradient methods for nonconvex optimization problem based on modified line search. Discrete & Continuous Dynamical Systems - B, 2011, 16 (4) : 1157-1169. doi: 10.3934/dcdsb.2011.16.1157
[11]

Gaohang Yu, Lutai Guan, Guoyin Li. Global convergence of modified Polak-Ribière-Polyak conjugate gradient methods with sufficient descent property. Journal of Industrial & Management Optimization, 2008, 4 (3) : 565-579. doi: 10.3934/jimo.2008.4.565
[12]

Yigui Ou, Xin Zhou. A modified scaled memoryless BFGS preconditioned conjugate gradient algorithm for nonsmooth convex optimization. Journal of Industrial & Management Optimization, 2018, 14 (2) : 785-801. doi: 10.3934/jimo.2017075
[13]

Yigui Ou, Haichan Lin. A class of accelerated conjugate-gradient-like methods based on a modified secant equation. Journal of Industrial & Management Optimization, 2020, 16 (3) : 1503-1518. doi: 10.3934/jimo.2019013
[14]

Sanming Liu, Zhijie Wang, Chongyang Liu. On convergence analysis of dual proximal-gradient methods with approximate gradient for a class of nonsmooth convex minimization problems. Journal of Industrial & Management Optimization, 2016, 12 (1) : 389-402. doi: 10.3934/jimo.2016.12.389
[15]

Min Li. A three term Polak-Ribière-Polyak conjugate gradient method close to the memoryless BFGS quasi-Newton method. Journal of Industrial & Management Optimization, 2020, 16 (1) : 245-260. doi: 10.3934/jimo.2018149
[16]

S. Yu. Pilyugin, A. A. Rodionova, Kazuhiro Sakai. Orbital and weak shadowing properties. Discrete & Continuous Dynamical Systems - A, 2003, 9 (2) : 287-308. doi: 10.3934/dcds.2003.9.287
[17]

Radu Balan, Peter G. Casazza, Christopher Heil and Zeph Landau. Density, overcompleteness, and localization of frames. Electronic Research Announcements, 2006, 12: 71-86.

[18]

Luisa Berchialla, Luigi Galgani, Antonio Giorgilli. Localization of energy in FPU chains. Discrete & Continuous Dynamical Systems - A, 2004, 11 (4) : 855-866. doi: 10.3934/dcds.2004.11.855
[19]

József Abaffy. A new reprojection of the conjugate directions. Numerical Algebra, Control & Optimization, 2019, 9 (2) : 157-171. doi: 10.3934/naco.2019012
[20]

Vesselin Petkov, Georgi Vodev. Localization of the interior transmission eigenvalues for a ball. Inverse Problems & Imaging, 2017, 11 (2) : 355-372. doi: 10.3934/ipi.2017017

2018 Impact Factor: 1.143

Tools

Metrics

  • PDF downloads (20)
  • HTML views (0)
  • Cited by (4)

Other articles
by authors

[Back to Top]

Copyright © 2020 American Institute of Mathematical Sciences