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Efficient vector potential method for calculating electronic and nuclear response of infinite periodic systems to finite electric fields
Authors:Springborg Michael  Kirtman Bernard
Affiliation:Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken, Germany.
Abstract:The response of periodic systems to external electric fields is a challenging theoretical problem. The authors show how the vector potential approach yields a numerically efficient treatment of the combined electronic and nuclear response to a finite static field. Their 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 exemplary polymer calculations are done for a model Hamiltonian. The latter contains all essential elements of an ab initio Kohn-Sham or Hartree-Fock Hamiltonian but allows for extensive testing. The extension to three-dimensional systems is described.
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