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HL: Fachverband Halbleiterphysik

HL 26: Focus Session: Frontiers of Electronic-Structure Theory IV (joint session O/HL)

HL 26.2: Topical Talk

Wednesday, March 29, 2023, 10:45–11:15, TRE Ma

TREX: an integrated HPC software platform for quantum Monte Carlo calculations — •Claudia Filippi — University of Twente, Enschede, The Netherlands

I will present the software development strategy and current achievements of the European Center of Excellence TREX “Targeting Real chemical accuracy at the EXascale” [1]. TREX focuses on methods at the high-end in the accuracy ladder of electronic structure approaches and, in particular, on quantum Monte Carlo methods which are uniquely positioned to fully exploit the massive parallelism of upcoming architectures. The main objective of TREX is the development of a user-friendly and open-source software suite, which integrates quantum Monte Carlo codes within an interoperable, high-performance platform. Core of our software efforts is the creation of the following two libraries:

• TREXIO: A common I/O library and file format for easily exchanging data between applications, facilitating high-throughput computing workflows [2];
• QMCkl: A library of computational kernels, written together by quantum Monte Carlo and HPC experts, to perform common CPU-intensive quantum Monte Carlo tasks [3].

[1] https://trex-coe.eu

[2] https://github.com/trex-coe/trexio

[3] https://trex-coe.github.io/qmckl