The CoE TREX “Targeting Real chemical accuracy at the EXascale” has commenced its activities on 1 October 2020.
TREX focus is the development and application of quantum mechanical simulations in the framework of stochastic quantum Monte Carlo (QMC) methods This methodology encompasses various techniques at the high-end in the accuracy ladder of electronic structure approaches and is uniquely positioned to fully exploit the massive parallelism of the upcoming exascale architectures.
TREX objective is to develop an open-source and high-performance software platform, which integrates TREX community codes (QMC: TurboRVB, QMC=CHEM, CHAMP, and NECI; quantum chemistry: GammCor and Quantum Package; machine learning: QML) in an inter-operable manner. This will be achieved by
● Building two libraries:
1) An I/O library in C for exchanging information among codes;
2) A QMC kernel library (QMCkl) for high-performance QMC simulations,
with two implementations:
a) an easy-to-read and easy-to-modify implementation in Fortran.
b) a high-performance library in C tailored to different architectures .
● Modernizing TREX codes and refactoring them to make use of these libraries.
● Integrating TREX codes in AiiDa for workload management and HTC.
● Integrating the platform with machine learning tools (QML) to “teach” TREX accuracy to more approximate electronic structure approaches.
flagship codes of TREX are run on the following supercomputer:
QMC=Chem: TGCC (FR), CINES (FR), CALMIP (FR), FZJ (DE), Argonne (USA)
CHAMP: SURFSARA (NL), FZJ(DE)
TurboRVB : CINECA (IT), FZJ (DE), FUGAKU (Kobe, Japan), SUMMIT (Oak Ridge, USA)
NECI: FZJ (DE), DPG (DE)
GammCor: FZJ (DE)
Quantum Package: TGCC (FR), CINES (FR), CALMIP (FR), CRIANN (FR), FZJ (DE), SURFSARA (NL), Argonne (USA)
All our codes are under open-source licenses.
