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TurboRVB

  • Openness:3 ★★★
  • Document quality:2 ★★☆

Ab initio quantum Monte Carlo solver for both molecular and bulk electronic systems. By using the geminal/Pfaffian wavefunction with the Jastrow correlator as the trial wavefunction, users can perform highly accurate variational calculations, structural optimizations and ab initio molecular dynamics for both classical and quantum nuclei.

Information
Last Update:2024/06/14

Official site

https://github.com/sissaschool/turborvb

License

GNU GPL-3.0

Core Developers

Sandro Sorella(SISSA), Michele Casula, Kosuke Nakano(NIMS), Claudio Attaccalite(Aix-Marseille Universit´e, CNRS), Matteo Barborini(CNR-NANO), Andrea Tirelli(SISSA), Giacomo Tenti(SISSA), Luca Capriotti(New York University, University College London), Emanuele Coccia(University of Trieste), Mario Dagrada(Forescout Technologies), Claudio Genovese(SISSA), Oto Kohulák(SISSA), Ye Luo(Argonne National Laboratory), Guglielmo Mazzola(University of Zurich), Andrea Zen(University College London)

https://sissaschool.github.io/turborvb_website/_sources/02Developers.html
Parallelization

hybrid MPI/OpenMP parallelization
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Document

K. Nakano, C. Attaccalite, M. Barborini, L. Capriotti, M. Casula, E. Coccia, M. Dagrada, Y. Luo, G. Mazzola, A. Zen, and S. Sorella, J. Chem. Phys. 152, 204121 (2020)
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