How to obtain complex transition dipole moments satisfying crystal symmetry and periodicity from ab-initio calculations
Transition dipole moments (TDM) between energy bands of solids deserve special attention nowadays as intense lasers can easily drive non-adiabatic transitions of excited electron wave packets across the Brillouin zones. The TDM is required to be continuous, satisfying crystal symmetry, and periodic at zone boundaries. While present day ab-initio algorithms are powerful in calculating band structures of solids, they all introduced random phases into the eigenfunctions at each crystal momentum k. In this paper, we show how to choose a ``smooth-periodic'' gauge where TDMs can be smooth versus k, preserving crystal symmetry, as well as maintaining periodic at zone boundaries. Based on band structure and TDMs in the ``smooth-periodic'' gauge calculated from ab-initio algorithms, we revisit high-order harmonic generation from MgO which exhibits inversion symmetry and ZnO which has broken symmetry. The symmetry properties of TDMs with respect to k ensure the absence of even-order harmonics in system with inversion symmetry, while the TDM in the `smooth-periodic'' gauge for ZnO is shown to enhance even harmonics that were underestimated in previous simulations. These results reveal the importance of correctly treating the complex TDMs in nonlinear laser-solid interactions which has been elusive so far.