Variational method and the stochastic-Liouville equation. II. ESR spectral simulation via finite elements

Journal Article · Sun Jul 01 04:00:00 EDT 1979 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.438108· OSTI ID:6145615

Stillman, A E; Zientara, G P; Freed, J H

A Galerkin finite element (FE) method, closely related to the variational FE method of Zientara and Freed, is developed for the solution of the stochastic Liouville equation (SLE). The particular illustrative application considered is the ESR spectral simulation of the simple axially symmetric g tensor problem. Both linear and quadratic interpolating functions are considered. It is found for this simple case that the Galerkin FE is almost, but not quite, as efficient as eigenfunction expansions (EE). However, the potential advantages of the Galerkin FE in more complex problems are discussed.

• Research Organization: Department of Chemistry, Cornell University, Ithaca, New York 14853
• OSTI ID: 6145615
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

657006* -- Theoretical Physics-- Statistical Physics & Thermodynamics-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ELECTRON SPIN RESONANCE
FINITE ELEMENT METHOD
LIOUVILLE THEOREM
MAGNETIC RESONANCE
MECHANICS
NUMERICAL SOLUTION
QUANTUM MECHANICS
RESONANCE
SIMULATION
STOCHASTIC PROCESSES
VARIATIONAL METHODS