Leveraging stochastic electronic structure methods at the exascale
Presentations

Leveraging stochastic electronic structure methods at the exascale

  • 15 Sep 2022
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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).