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
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;
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
DOI :
10.1109/IWCE.1998.742705
