Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods
Finna-arvio
Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods
A1_seitsonen_ari_p_1995.pdf
(Aalto-yliopisto - Aaltodoc)
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.
Tallennettuna:
Kieli |
englanti |
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Sarja | Physical Review B Volume 51, Issue 20 |
Aiheet | |
ISSN |
1550-235X (electronic) |
DOI | 10.1103/physrevb.51.14057 |