New required citation for publications using CASINO

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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Neil Drummond
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Joined: Fri May 31, 2013 10:42 am
Location: Lancaster
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New required citation for publications using CASINO

Post by Neil Drummond »

Dear All,

Hope you are safe and well during the coronavirus pandemic.

There is a new required citation for publications that use the CASINO software:

R. J. Needs, M. D. Towler, N. D. Drummond, P. Lopez Rios and J. R. Trail, Variational and diffusion quantum Monte Carlo calculations with the CASINO code, J. Chem. Phys. 152, 154106 (2020). URL: https://doi.org/10.1063/1.5144288

Please cite this in any publications that arise from use of CASINO. Thanks very much indeed!

Best wishes,

Neil.
Philip_Hoggan
Posts: 17
Joined: Thu Sep 05, 2013 2:09 pm

Re: New required citation for publications using CASINO

Post by Philip_Hoggan »

Hi Neil,

Saw a pre-print on archive! Reads really nicely! Well done to you all.

Hope all are safe and well.

Philip
Neil Drummond
Posts: 95
Joined: Fri May 31, 2013 10:42 am
Location: Lancaster
Contact:

Re: New required citation for publications using CASINO

Post by Neil Drummond »

Thanks very much!

Neil.
Vladimir_Konjkov
Posts: 138
Joined: Wed Apr 15, 2015 3:14 pm

Re: New required citation for publications using CASINO

Post by Vladimir_Konjkov »

Hello Neil

This is an awesome article. I especially liked reading the part
V. FUTURE DIRECTIONS FOR QMC METHODS AND THE CASINO SOFTWARE

I could never understand why it is so fashionable to use FCIQMC because of its its exponential scaling , only medium-sized systems can be investigated, even though presence of the Jastrow factor decreases the importance
of those determinants in the CI wave function, which are mainly associated with dynamical correlation.
Even if we take a molecule that is mostly one-determinate, such as H2O, NH3, CH4, their single-determinant WFN has twice as many nodal pockets than for an exact nodal surface and somehow additional determinants should only change the topology of the nodal surface, probably add additional small cuts in it. I think that this can be done with BACKFLOW not with FCIQMC and I thought that Pablo López Ríos engaged in orbital-dependent BACKFLOW, but it turned out he was doing an even more interesting thing - tail-regression estimator (TRE) of atomic forces.

Also the Electron–electron pseudopotentials paragraph turned out to be interesting, although such an approach was new to me.

Thanks again to all the authors for such an interesting article.
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