Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), ii.) the possibility of keeping the memory footprint minimal, iii.) the important enhancement of single-core performance when efficient optimization tools are employed, and iv.) the definition of a universal, dynamic, fault-tolerant, and load-balanced computational framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC=Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056 and 1731 electrons). Using 10k-80k computing cores of the Curie machine (GENCI-TGCC-CEA, France) QMC=Chem has been shown to be capable of running at the petascale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exascale platforms with a comparable level of efficiency is expected to be feasible

Neuro-memristive Circuits for Edge Computing: A review

The volume, veracity, variability, and velocity of data produced from the ever-increasing network of sensors connected to Internet pose challenges for power management, scalability, and sustainability of cloud computing infrastructure. Increasing the data processing capability of edge computing devices at lower power requirements can reduce several overheads for cloud computing solutions. This paper provides the review of neuromorphic CMOS-memristive architectures that can be integrated into edge computing devices. We discuss why the neuromorphic architectures are useful for edge devices and show the advantages, drawbacks and open problems in the field of neuro-memristive circuits for edge computing