2
$\begingroup$

For a little project I'm working on, I am trying to generate a wavefunction basis set I can use in Quantum Monte Carlo (DMC to be specific). Preferably, it would be a linear combination of Slater determinants with a Jastrow term.

However, my problem is that I don't want a pseudo-potential or any sort of electron distribution approximation. I want to compute the potential energy curve of a Li-C interaction (for different spacings), so it would be 3 + 12 for a total of 15 electrons (fifteen -1 charges) that interact via the BO Schrodinger equation with a positive +3 and a positive +12 charge. Is there a tool that can do this for me?

$\endgroup$
1
$\begingroup$

Not using pseudo-potentials is a great way to drive up the computational cost of a QMC enormously while not adding to the accuracy much at all.

There's a very recent paper about PPs for QMC: http://jcp.aip.org/resource/1/jcpsa6/v139/i1/p014101_s1

$\endgroup$

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.