Modification of Davidson's method for the calculation of eigenvalues and eigenvectors of large real-symmetric matrices: ''root homing procedure''

Journal Article · Mon Mar 01 00:00:00 EST 1976 · J. Comput. Phys.; (United States)

DOI:https://doi.org/10.1016/0021-9991(76)90084-X· OSTI ID:7312251

Butscher, W; Kammer, W E

Davidson's method for the iterative calculation of eigenvalues of large, real-symmetric matrices, which makes possible the direct determination of higher roots without knowledge of the exact lower ones, is modified to yield just such roots whose eigenvectors have a desired structure, that is, a desired set of dominant components. The algorithm is treated theoretically and applied to some configurational interaction (CI) problems. A study of the convergence behavior of Davidson's scheme is carried out. 4 tables

• Research Organization: Univ., Bonn
• OSTI ID: 7312251
• Journal Information: J. Comput. Phys.; (United States), Vol. 20:3
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
WAVE FUNCTIONS
MATRICES
EIGENVALUES
MOLECULES
ALGORITHMS
ARGON HYDRIDES
CONFIGURATION INTERACTION
EIGENVECTORS
ETHANE
IONS
ITERATIVE METHODS
SERIES EXPANSION
ALKANES
ARGON COMPOUNDS
CHARGED PARTICLES
FUNCTIONS
HYDRIDES
HYDROCARBONS
HYDROGEN COMPOUNDS
MATHEMATICAL LOGIC
ORGANIC COMPOUNDS
RARE GAS COMPOUNDS
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)