Published September 15, 2022 | Version v1
Poster Open

TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"

Creators

  • 1. International School for Advanced Studies (SISSA), Japan Advanced Institute of Science and Technology (JAIST)

Description

The poster was presented at the Psi-k 2022 conference, August 22-25.

Kosuke Nakano, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Japan Advanced Institute of Science and Technology (JAIST)

Ab initio quantum Monte Carlo study involves many complicated operations such as generating trial wave functions, optimizing variational parameters, and time-step (lattice-size) extrapolations. Automation of such tasks can decrease the required time for our work and reduce human errors as much as possible. We have recently developed a python suite named "TurboGenius" that allows us to implement workflows with ab initio quantum Monte Carlo code, "TurboRVB" [K. Nakano et al., J. Chem. Phys. 152, 204121 (2020)]. TurboGenius is implemented by Python 3 in an object-oriented fashion. Users can utilize the provided modules as workflow templates or use the modules in their python scripts. TurboGenius also provides useful command-line interfaces by which users can quickly generate input files, run jobs, and analyze output results. In the presentation, I also show several scientifically new results, including high-throughput computations of binding energy calculations.

Files

Python suites for implementing workflows with ab initio QMC code_Kosuke Nakako.pdf

Additional details

Funding

TREX – Targeting Real chemical accuracy at the EXascale 952165
European Commission