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I would like to use a new xc potential in the Kohn-Sham Hamiltonian for a given system. This xc potential does not have an energy functional, it reads:
$v_{\rm xc}({\bf r},[n]) = v^{\rm LDA}…
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### Background
the constrained DFT function is needed
### Describe the solution you'd like
need actual tests to prove the constrained DFT is correct
### Additional Context
_No response_
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## Describe the Bug
I want to get the Kohn-Sham matrix element in real space H(R) by ABACUS, and I need to figure out which orbtial each line of H(R) corresponds to.
In the past, I used an old ve…
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Hello everyone,
I am trying to calculate the matrix elements such as these and etc where H is the full electronic hamiltonian and |S> and |D> refer to singly and doubly excited determinants from …
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I just wanted to point out that retrieving all calculation outputs by default can put a lot of load on the network (e.g. if charge densities or even Kohn-Sham wave functions are written to disk by the…
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Dear developer, I want to ask you a question. When configuring qp, I want to try using other compilers to compile qp. I use
./configure -c config/gfortran_mpi.cfg to configure it. In my server, there…
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**Is your feature request related to a problem? Please describe.**
When using Xitorch through DQC, termination criteria for the Kohn-Sham solver are given in terms of tolerances on the self-consisten…
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Is it possible to do postprocessing using wannier90 input data?
We are currently trying to do DFT+DMFT calculation using QE+Wannier90+Triqs.
We would like to calculate the transportation propert…
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Hello Shankar and other users,
As described in post # 249, I am doing a slab calculation for Au (100). I want to plot the electrostatic and Kohn-Sham potentials along a normal line to the surface. …
ghost updated
2 years ago