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

摘要

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.