Is diffusion/variational quantum Monte Carlo applicable to the calculation of the athermal (zero temperature, no zero point energy) equation of state of metals including electronic correlation? For instance, would it work to compute the total free energy (again, at $\pu{0}{K}$) of gold versus its unit cell volume?

  • 2
    $\begingroup$ By athermal do you mean nonequilibrium? Or zero temperature? $\endgroup$ Commented May 1, 2020 at 1:47
  • $\begingroup$ By athermal I mean zero temperature and without zero-point energy. $\endgroup$
    – Claudio
    Commented May 1, 2020 at 17:06
  • $\begingroup$ Can you give an example of the sort of problem you are trying to solve? I'm not a diffusion or variational QMC person, but someone on here probably is. $\endgroup$ Commented May 4, 2020 at 7:02
  • $\begingroup$ Sure! Consider, for instance, calculating total energy (free energy at zero kelvin without zero-point energy) versus unit-cell volume for gold. $\endgroup$
    – Claudio
    Commented May 4, 2020 at 20:00

1 Answer 1


Given that variational quantum Monte Carlo (VQMC) is specifically for calculating ground state properties, it shouldn't have any problem with finding the $T=0$ energy.

It may be difficult to do a material as complicated as gold, but I'm not an expert in this field by any means. This article discusses structural optimization with VQMC: S. Tanaka J. Chem. Phys. 100, 7416 (1994)


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