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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |