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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">I am working on implementing the LOSC correction for DFT (see, e.g., arXiv:2202.01870) in QE 7.0, and am in need of calculating the zero-frequency density-density response [chi(r,r’,
omega=0) = drho(r)/dv(r’)] (or its plane-wave representation), as well as the exchange-correlation kernel [d^2E_xc / drho(r) drho(r’)]. Note that I’ve suppressed spin indices.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Is this possible to do with existing routines? I know the capability must exist, because more powerful versions (the full frequency-dependent response) are used by TurboEELS
and co, but I haven’t been successful in finding how to compute the static quantities in the code. I thought the response function might be obtainable from the Kohn-Sham responses dpsi obtained from LR_Modules/response_kernels.f90, but I’m not sure how to
connect that to the full response function.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Thank you in advance for your time and your help!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Jacob Williams<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">PhD candidate, Weitao Yang group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Duke University Department of Chemistry
</span><o:p></o:p></p>
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