Published December 26, 2007
| Version v1
Journal article
Vector Potential Approach for Response of Infinite Periodic Systems to Electric Fields
Creators
- 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)
Description
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
Additional details
Identifiers
- DOI
- 10.1063/1.2836040;
Publishing Information
- Journal Title
- AIP Conference Proceedings
- Journal Volume
- 963
- Journal Issue
- 2
- Journal Page Range
- p. 200-205
- ISSN
- 0094-243X
- CODEN
- APCPCS
Conference
- Title
- International conference on computational methods in science and engineering
- Acronym
- ICCMSE 2007
- Dates
- 25-30 Sep 2007
- Place
- Corfu (Greece)
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39061581
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S73: NUCLEAR PHYSICS AND RADIATION PHYSICS; S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ACCURACY; CONVERGENCE; CRYSTALS; ELECTRIC FIELDS; HAMILTONIANS; MATHEMATICAL SOLUTIONS; NONLINEAR PROBLEMS; POLARIZATION; POLYMERS; POTENTIALS; RELAXATION; SELF-CONSISTENT FIELD; TUNNEL EFFECT; VECTORS
- Descriptors DEC
- MATHEMATICAL OPERATORS; QUANTUM OPERATORS; TENSORS
Optional Information
- Notes
- (c) 2007 American Institute of Physics