12
votes
Accepted
How do you calculate the "true" chemical potential in classical density functional theory?
Seeing that this question has gathered attention but no replies, I will give it a stab. Note that I am not an expert on DFT or functional calculus, so take this with a grain of salt. As usual, ...
- 1,918
11
votes
Accepted
How does a complete basis set remove Pulay forces/stress?
I think a good way to see this is to simplify the stage a little. Imagine we want to solve the Schrödinger equation for a Hamiltonian $H$. For this we take a very simple basis, namely just two real-...
- 2,384
9
votes
Accepted
QMC calculation of the equation of state of metals
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 ...
- 6,579
6
votes
Accepted
How is the error in a wavefunction related to the error in energy?
You can, in fact, do better as the answer to this Physics.SE question of yours indicates, assuming you're after an asymptotic expression. I haven't read the book you mention, but if you're familiar ...
- 4,711
3
votes
How does a complete basis set remove Pulay forces/stress?
To complement Michael's answer, Pulay forces can actually be dampened by a suitable design of the basis set, as noted by Pulay in 1977. We have recently shown in arXiv:2207.03587 that accurate ...
- 18k
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