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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations

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Author(s):
Birgin, Ernesto G. [1] ; Martinez, J. M. [2] ; Martinez, Leandro [3] ; Rocha, Gerd B. [4]
Total Authors: 4
Affiliation:
[1] Univ Sao Paulo, Inst Math & Stat, Dept Comp Sci, Sao Paulo - Brazil
[2] Univ Estadual Campinas, Inst Math Stat & Sci Comp, Dept Appl Math, Campinas, SP - Brazil
[3] Univ Estadual Campinas, Inst Chem, Campinas, SP - Brazil
[4] Univ Fed Paraiba, Dept Chem, BR-58059900 Joao Pessoa, Paraiba - Brazil
Total Affiliations: 4
Document type: Journal article
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 9, n. 2, p. 1043-1051, FEB 2013.
Web of Science Citations: 10
Abstract

Large-scale electronic structure calculations usually involve huge nonlinear eigenvalue problems. A method for solving these problems without employing expensive eigenvalue decompositions of the Fock matrix is presented in this work. The sparsity of the input and output matrices is preserved at every iteration, and the memory required by the algorithm scales linearly with the number of atoms of the system. The algorithm is based on a projected gradient iteration applied to the constraint fulfillment problem. The computer time required by the algorithm also scales approximately linearly with the number of atoms (or non-null elements of the matrices), and the algorithm is faster than standard implementations of modern eigenvalue decomposition methods for sparse matrices containing more than 50 000 non-null elements. The new method reproduces the sequence of semiempirical SCF iterations obtained by standard eigenvalue decomposition algorithms to good precision. (AU)

FAPESP's process: 06/53768-0 - Computational methods of optimization
Grantee:José Mário Martinez Perez
Support type: Research Projects - Thematic Grants
FAPESP's process: 10/16947-9 - Correlations between dynamics, structure and function in protein: computer simulations and algorithms
Grantee:Leandro Martinez
Support type: Regular Research Grants
FAPESP's process: 08/00468-4 - KKT systems
Grantee:Francisco Nogueira Calmon Sobral
Support type: Scholarships in Brazil - Doctorate