Session W18: Theoretical Methods and Algorithms
2:30 PM–5:18 PM, Thursday, March 8, 2007
Colorado Convention Center Room: 103
Sponsoring Unit:
DCP
Chair: Anne Chaka, National Institute of Standards and Technology
Abstract ID: BAPS.2007.MAR.W18.2
Abstract: W18.00002 : Infinite, periodic systems in external fields -- an efficient, theoretical method
2:42 PM–2:54 PM
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Abstract 
Author:
Michael Springborg
(University of Saarland, Germany)
The response of periodic systems to external electric fields is a challenging theoretical problem. We show how the vector potential approach yields a numerically efficient treatment of the combined electronic and nuclear response to a finite static field. Our method is based on a self-consistent reformulation of the charge flow term in the single particle Hamiltonian. Careful numerical implementation yields a treatment whose computational needs are only marginally larger than those of a conventional field-free calculation. To prove the method we have performed model calculations for a qusi-one-dimensional (polymeric) system. The model contains all essential elements of an ab initio Kohn-Sham or Hartree-Fock Hamiltonian but allows for extensive testing.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.W18.2