SHG's calculation
Posted: Mon Dec 09, 2013 4:06 pm
I have read the article "http://arxiv.org/abs/1310.7459" named "Second Harmonic Generation in h-BN and MoS2 monolayers: the role of electron-hole interaction" recently.
In the ref 31, the Numerical details were stated in the following "For the MoS2 layer we used the experimental lattice constant of the bulk MoS2 as in Ref. [6] and an inter-layer distance of 30 a.u. The electron-ion term was approximated using norm conserving pseudo-potentials and exchange correlation term using the Perdew, Burke and
Ernzerhof functional [Phys. Rev. Lett. 77, 3865 (1996)].The GW correction of 0:72 eV was taken from Ref. [6].The screened Coulomb interaction was calculated using
100 bands and a cuto of 2 Ha on the dielectric matrix dimensions. SHG was obtained using a 21 21 1 k-point grid, 18 bands within IPA and TDH, and bands between
the 3rd and the 16th for the TDSHF"
Could you tell how to implement the calculation of SHG by yambo via IPA, TDH and TDSHF to obtain the SHG spectra (Fig 1 and Fig 2 in http://arxiv.org/abs/1310.7459 ). I cannot find such tutorials for SHG's calculation.
In the ref 31, the Numerical details were stated in the following "For the MoS2 layer we used the experimental lattice constant of the bulk MoS2 as in Ref. [6] and an inter-layer distance of 30 a.u. The electron-ion term was approximated using norm conserving pseudo-potentials and exchange correlation term using the Perdew, Burke and
Ernzerhof functional [Phys. Rev. Lett. 77, 3865 (1996)].The GW correction of 0:72 eV was taken from Ref. [6].The screened Coulomb interaction was calculated using
100 bands and a cuto of 2 Ha on the dielectric matrix dimensions. SHG was obtained using a 21 21 1 k-point grid, 18 bands within IPA and TDH, and bands between
the 3rd and the 16th for the TDSHF"
Could you tell how to implement the calculation of SHG by yambo via IPA, TDH and TDSHF to obtain the SHG spectra (Fig 1 and Fig 2 in http://arxiv.org/abs/1310.7459 ). I cannot find such tutorials for SHG's calculation.