Publications related to Quantum ESPRESSO toward the exascale

Advancing atomic force microscopy through open source instrumentation

Atomic force microscopy (AFM), a member of the scanning probe microscopy (SPM) family, holds a unique position as a nano-characterization instrument in the fields of physics, chemistry, and biology. Its ability to provide atomic resolution and operate in v ...

EPFL2023

Post-Moore's Law Fusion: High-Bandwidth Memory, Accelerators, and Native Half-Precision Processing for CPU-Local Analytics

Anastasia Ailamaki, Viktor Sanca

Modern data management systems aim to provide both cutting-edge functionality and hardware efficiency. With the advent of AI-driven data processing and the post-Moore Law era, traditional memory-bound scale-up data management operations face scalability ch ...

2023

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Zilu Tian

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

EPFL2023

Projector-based augmented stacking framework for irregularly shaped objects

Katrin Beyer, Yves Weinand, Julien Gamerro, Andrea Settimi, Qianqing Wang, Edward Carlo Giorgio Andò

Augmented reality in additive fabrication is predominantly applied to the manufacturing of structures from regularly shaped materials. Our work however embraces natural heterogeneity, by focusing on the assembly of irregularly shaped elements such as miner ...

2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Bit-Line Computing for CNN Accelerators Co-Design in Edge AI Inference

David Atienza Alonso, Giovanni Ansaloni, Alexandre Sébastien Julien Levisse, Marco Antonio Rios, Flavio Ponzina

By supporting the access of multiple memory words at the same time, Bit-line Computing (BC) architectures allow the parallel execution of bit-wise operations in-memory. At the array periphery, arithmetic operations are then derived with little additional o ...

2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Challenges and approaches in bridging the biomimicry gap in biohybrid systems of fish and robots

Vaios Papaspyros

As the field of ethology advances, especially over the past two decades, the role of animal-robot interaction tools has increasingly become essential. This importance arises from the need for controlled, repetitive, repeatable, and long-duration experiment ...

EPFL2023

Data-driven 1D wave propagation for site response analysis

Jean-François Molinari, Antonio Joaquin Garcia Suarez, Sacha Zenon Wattel

Prediction of ground motion triggered by earthquakes is a prime concern for both the seismology community and geotechnical earthquake engineering one. The subfield occupied with such a problem is termed site response analysis (SRA), its one-dimensional fla ...

WILEY2023