Skip to main content
12 votes
Accepted

How does libxc calculate the potential of GGA functionals?

Libxc does not compute the full potential. Instead, it provides necessary ingredients for the code that calls Libxc to compute the potential. This strategy allows the library to work with a variety of ...
wcw's user avatar
  • 1,893
7 votes
Accepted

How can the GGA functionals in libxc be evaluated?

The xc energy is given by $$ E_\text{xc} = \int n({\bf r}) \epsilon_\text{xc} ({\bf r}) {\rm d}^3r \equiv \int f_\text{xc} ({\bf r}) {\rm d}^3r $$ where $\epsilon_\text{xc}$ is the energy density per ...
Susi Lehtola's user avatar
  • 19.7k
4 votes
Accepted

What is just "LDA" in GPAW?

According to GPAW's documentation, GPAW would use its own LDA implementation, but if I interpret the table correctly, that should correspond to libxc's LDA_X + LDA_C_PW: Exchange-Correlation ...
Anyon's user avatar
  • 4,751
2 votes
Accepted

Change the density threshold for functional evaluation in PySCF

I realize that what I need is only the libxc in PySCF, so I can actually just use libxc rather than PySCF. I installed the python binding of libxc, namely pylibxc, ...
Lex Lee's user avatar
  • 123

Only top scored, non community-wiki answers of a minimum length are eligible