Automation of DFT and QMC
Posted: Thu May 29, 2014 12:44 pm
Dear all,
I don't know whether this is the most appropriate panel to post my question, or if I would have better chosen a more general one. Anyway, I will go on here!
Since one of the possible topics for this year QMC conference in the Apuan Alps is the following:
"it is intended to look into the better integration of DFT and QMC codes. In industrial applications, where users typically require ease-of-use and a graphical user interface, how can we move towards a situation where the user may do e.g. pre-screening of candidate structures with the faster DFT, then press a `Make the Answer Better button' which feeds the relevant wave function files into a QMC programme and spits out reliably accurate energetics for the selected problems",
I would like to present some examples of integration of QMC and DFT codes by exploting modeFRONTIER (one of the software products that we develop here at ESTECO, http://www.esteco.com) integration capabilities. Any suggestions about possible integrations of CASINO (for instance) and some DFT codes or wave function generation codes (if this makes sense) is welcome. My question is for non-commercial purposes, but just for the sake of the conference presentation and scientific purposes.
I will be able to perform runs on a linux virtual machine with 8 cores. Thus, I am afraid the system under examination should be "small"...
Looking forward to any feedback,
Mariapia
I don't know whether this is the most appropriate panel to post my question, or if I would have better chosen a more general one. Anyway, I will go on here!
Since one of the possible topics for this year QMC conference in the Apuan Alps is the following:
"it is intended to look into the better integration of DFT and QMC codes. In industrial applications, where users typically require ease-of-use and a graphical user interface, how can we move towards a situation where the user may do e.g. pre-screening of candidate structures with the faster DFT, then press a `Make the Answer Better button' which feeds the relevant wave function files into a QMC programme and spits out reliably accurate energetics for the selected problems",
I would like to present some examples of integration of QMC and DFT codes by exploting modeFRONTIER (one of the software products that we develop here at ESTECO, http://www.esteco.com) integration capabilities. Any suggestions about possible integrations of CASINO (for instance) and some DFT codes or wave function generation codes (if this makes sense) is welcome. My question is for non-commercial purposes, but just for the sake of the conference presentation and scientific purposes.
I will be able to perform runs on a linux virtual machine with 8 cores. Thus, I am afraid the system under examination should be "small"...
Looking forward to any feedback,
Mariapia