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? $\endgroup$ – taciteloquence May 1 '20 at 1:47
  • $\begingroup$ By athermal I mean zero temperature and without zero-point energy. $\endgroup$ – Claudio May 1 '20 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. $\endgroup$ – taciteloquence May 4 '20 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 May 4 '20 at 20:00

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)


Your Answer

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

Not the answer you're looking for? Browse other questions tagged or ask your own question.