Abstract
We consider the generalized eigenvalue problem A x = λB x, where A and B are real symmetric matrices and B is also positive definite. All the eigenvalues of this problem are real, and it is often necessary to compute only a few eigenvalues which are important for applications. In electronic structure calculations of materials, specific interior eigenvalues are of fundamental interest, since they play crucial roles in various industrial applications. In this paper, we propose an approach based on the inertia of the linear matrix pencil of A and B. The eigenvalue problem is restated, and a class of algorithms is presented for separating the target eigenvalues from the others.
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Anderson, E., Bai, Z., Bischof, C., Blackford, S., Demmel, J., Dongarra, J., Du Croz, J., Greenbaum, A., Hammarling, S., McKenney, A., Sorensen, D.: LAPACK Users’ Guide, 3rd edn. Society for Industrial and Applied Mathematics, Philadelphia (1999)
Bunch J., Kaufman L.: Some stable methods for calculating inertia and solving symmetric linear systems. Math. Comp. 31(137), 163–179 (1977)
Dowell M., Jarratt P.: A modified regula falsi method for computing the root of an equation. BIT Numer. Math. 11(2), 168–174 (1971)
Extra Large Scale Electronic Structure calculation (ELSES). http://www.elses.jp
Ericsson T., Ruhe A.: The spectral transformation Lanczos method for the numerical solution of large sparse generalized symmetric eigenvalue problems. Math. Comp. 35(152), 1251–1268 (1980)
Hoshi T., Fujiwara T.: Domain boundary formation in helical multishell gold nanowires. J. Phys. Condens. Matter. 21(27), 272201 (2009)
Hoshi T., Yamamoto S., Fujiwara T., Sogabe T., Zhang S.-L.: An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system. J. Phys. Condens. Matter. 24(16), 165502 (2012)
Sakurai T., Sugiura H.: A projection method for generalized eigenvalue problems using numerical integration. J. Comp. Appl. Math. 159(1), 119–128 (2003)
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This work was partially supported by KAKENHI Grant Numbers 24760061, 21760058, and 22104004.
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Lee, D., Miyata, T., Sogabe, T. et al. An interior eigenvalue problem from electronic structure calculations. Japan J. Indust. Appl. Math. 30, 625–633 (2013). https://doi.org/10.1007/s13160-013-0118-0
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DOI: https://doi.org/10.1007/s13160-013-0118-0