Search found 3 matches

by kurtg
Wed Jan 31, 2018 1:59 am
Forum: Theory
Topic: What theory is used for static nonlinear optics?
Replies: 1
Views: 1695

What theory is used for static nonlinear optics?

Hi, I found there are two independent subroutines in abinit. Both are calculating the nonlinear optical properties. The frequency-dependent SHG susceptibility is calculated in 32_util/m_optic_tools.F90, which is following Sharma et al's paper [Phys. Rev. B 67, 165332 (2003)]. While the static nonlin...
by kurtg
Wed Sep 13, 2017 5:02 pm
Forum: Testing and Documentation
Topic: Symmetrization in the nlinopt subroutine
Replies: 0
Views: 957

Symmetrization in the nlinopt subroutine

Dear developers, I am confused with the following lines in the nlinopt subroutine. ! symmetrize the momentum matrix elements do lx=1,3 do ly=1,3 do lz=1,3 i1=sym(lx,ly,lz)+sym(lx,lz,ly) i2=sym(ly,lx,lz)+sym(ly,lz,lx) i3=sym(lz,lx,ly)+sym(lz,ly,lx) px(ist1,ist2,lx,ly,lz)=i1*pmat(ist1,ist2,ik,lx,isp) ...
by kurtg
Tue Dec 06, 2016 1:48 am
Forum: Theory
Topic: Why non-linear optical properties not available for PAW? [SOLVED]
Replies: 1
Views: 2602

Why non-linear optical properties not available for PAW? [SOLVED]

Hi all, I am wondering why it is not available to calculate non-linear optical properties for PAW PBE atomic datasets. As I understand, as long as we have the electron transition matrix <psi_i|psi_j>, we can calculate the non-linear optical susceptibility. What is the main difference from using a no...