DocumentCode
2516949
Title
3D pseudospectral self-consistent field approximation
Author
Kerkhoven, T. ; Chow, W. ; Bodine, F.
Author_Institution
Dept. of Comput. Sci., Illinois Univ., Urbana, IL, USA
fYear
1998
fDate
19-21 Oct. 1998
Firstpage
50
Lastpage
53
Abstract
A novel three-dimensional computational procedure is presented for the determination of the self-consistent electronic structure in the electrostatic field due to the nuclei. The model includes an eigenvalue problem for Schrodinger´s equation coupled with Poisson´s equation for the electrostatic potential.
Keywords
Poisson equation; SCF calculations; Schrodinger equation; band structure; eigenvalues and eigenfunctions; fast Fourier transforms; pseudopotential methods; 3D pseudospectral self-consistent field approximation; Poisson equation; Schrodinger equation; eigenvalue problem; electrostatic field; electrostatic potential; nuclei; self-consistent electronic structure; three-dimensional computational procedure; Charge carrier processes; Computer science; Eigenvalues and eigenfunctions; Electrons; Electrostatics; Fast Fourier transforms; Poisson equations; Potential energy; Quantum mechanics; Steady-state;
fLanguage
English
Publisher
ieee
Conference_Titel
Computational Electronics, 1998. IWCE-6. Extended Abstracts of 1998 Sixth International Workshop on
Conference_Location
Osaka, Japan
Print_ISBN
0-7803-4369-7
Type
conf
DOI
10.1109/IWCE.1998.742705
Filename
742705
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