Leveraging stochastic electronic structure methods at the exascale

  • Edgar Landinez Borda (Creator)
  • Gianfranco Abrusci (Creator)
  • Ali Alavi (Creator)
  • Vijay Gopal Chilkuri (Creator)
  • François Coppens (Creator)
  • C. Filippi (Creator)
  • A. Delval (Creator)
  • Michal Hapka (Creator)
  • M. Hoffer (Creator)
  • William Jalby (Creator)
  • Pablo López Ríos (Creator)
  • Kosuke Nakano (Creator)
  • Pablo de Oliveira Castro (Creator)
  • R. Panades (Creator)
  • Kasia Pernal (Creator)
  • Evgeny Posenitskiy (Creator)
  • Ravindra Laxman Shinde (Creator)
  • Adam Sokół (Creator)
  • Sandro Sorella (Creator)
  • Anthony Scemama (Creator)



We present here the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale” (TREX). The main objective of TREX is the development of a user-friendly and open-source software suite in the domain of stochastic electronic structure simulations, which integrates a set of flagship quantum Monte Carlo codes within an interoperable, high-performance platform. Core of our software efforts is the creation of two libraries, the TREXIO and the quantum Monte Carlo kernel library (QMCkl).
Date made available23 Sept 2022

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