Calculating the linear response functions of non-interacting electrons by the time-dependent Schroedinger equation

Details Calculating the linear response functions of non-interacting electrons by the time-dependent Schroedinger equation Calculating the linear response functions of non-interacting electrons by the time-dependent Schroedinger equation

1997-03-26

arxiv.org/abs/cond-mat/9703224v2

Phys. Rev. E56 1222 (1997)

Physics

Condensed Matter

to be published in Phys.Rev.E56(1). 19 pages, 8 figures, more information at http://espero.riken.go.jp

Scientific paper

10.1103/PhysRevE.56.1222

An O(N) algorithm is proposed for calculating linear response functions of non-interacting electrons in arbitray potential. This algorithm is based on numerical solution of the time-dependent Schroedinger equation discretized in space, and suitable to parallel- and vector- computation. Since it avoids O(N^3) computational effort of matrix diagonalization, it requires only O(N) computational effort where N is the dimension of the statevector. This O(N) algorithm is very effective for systems consisting of thousands of atoms, since otherwise we have to calculate large number of eigenstates, i.e., the occupied one-electron states up to the Fermi energy and the unoccupied states with higher energy. The advantage of this method compared to the Chebyshev polynomial method recently developed by Wang (L.W. Wang, Phys. Rev. B49, 10154 (1994);L.W. Wang, Phys. Rev. Lett. 73, 1039 (1994)) is that our method can calculate linear response functions without any storage of huge statevectors on external storage. Therefore it can treat much larger systems.

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