Real-space electronic-structure calculations: combination of the finite-difference and conjugate-gradient methods
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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1995-05-15
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Language
en
Pages
5
14057-14601
14057-14601
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PHYSICAL REVIEW B, Volume 51, issue 20
Abstract
We present a scheme for a rapid solution of a general three-dimensional Schrödinger equation. The Hamiltonian operator is discretized on a point grid using the finite-difference method. The eigenstates, i.e., the values of the wave functions in the grid points, are searched for as a constrained (due to the orthogonality requirement) optimization problem for the eigenenergies. This search is performed by the conjugate-gradient method. We demonstrate the scheme by solving for the self-consistent electronic structure of the diatomic molecule P2 starting from a given effective electron potential. Moreover, we show the efficiency of the scheme by calculating positron states in low-symmetry solids.Description
Keywords
conjugate-gradient, electronic-structure calculations, finite-difference
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Citation
Seitsonen , A P , Puska , M J & Nieminen , R M 1995 , ' Real-space electronic-structure calculations: combination of the finite-difference and conjugate-gradient methods ' , Physical Review B , vol. 51 , no. 20 , pp. 14057-14601 . https://doi.org/10.1103/PhysRevB.51.14057