Quantum Monte Carlo (QMC) calculations historically have been used to parameterise the exchange-correlation functionals for Density Functional Theory (DFT). For example, this article explains a way to do that: Quantum Monte Carlo investigations of density functional theory of the strongly inhomogeneous electron gas.

However, I cannot seem to find any software package that allows one to do this for arbitrary input potentials. Is there some QMC program package that gives this possibility, or are they all in-house software?

I found that the QMCPACK has a vhxc potential option, which might be what I am looking for, but it is undocumented. Thanks!


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.