Vector Potential Approach for Response of Infinite Periodic Systems to Electric Fields

Journal Article · Wed Dec 26 00:00:00 EST 2007 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2836040· OSTI ID:21049448

Kirtman, Bernard ^[1]; Springborg, Michael ^[2]

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1. Department of Chemistry and Biochemistry University of California, Santa Barbara, California 93106 (United States)
2. Physical and Theoretical Chemistry University of Saarland, 66123 Saarbruecken (Germany)

A detailed study of the vector potential approach (VPA) for the response of periodic systems to a finite electric field is carried out using a parameterized model self-consistent field (SCF) polymer Hamiltonian. Specific issues discussed include 'smoothing' of crystal orbitals, convergence and accuracy of SCF solutions as a function of field and number of k points, Zener tunneling, field-dependent band structure, determination of (non)linear susceptibilities, and nuclear relaxation.

• OSTI ID: 21049448
• Journal Information: AIP Conference Proceedings, Vol. 963, Issue 2; Conference: ICCMSE 2007: International conference on computational methods in science and engineering, Corfu (Greece), 25-30 Sep 2007; Other Information: DOI: 10.1063/1.2836040; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
73 NUCLEAR PHYSICS AND RADIATION PHYSICS
ACCURACY
CONVERGENCE
CRYSTALS
ELECTRIC FIELDS
HAMILTONIANS
MATHEMATICAL SOLUTIONS
NONLINEAR PROBLEMS
POLARIZATION
POLYMERS
POTENTIALS
RELAXATION
SELF-CONSISTENT FIELD
TUNNEL EFFECT
VECTORS