Publication

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Related publications (31)

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Chaosity: Understanding Contemporary NUMA-architectures

Anastasia Ailamaki, Viktor Sanca, Syed Mohammad Aunn Raza, Hamish Mcniece Hill Nicholson, Andreea Nica

Modern hardware is increasingly complex, requiring increasing effort to understand in order to carefully engineer systems for optimal performance and effective utilization. Moreover, established design principles and assumptions are not portable to modern ...

2023

Beyond potentials: Integrated machine learning models for materials

Michele Ceriotti

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

SPRINGER HEIDELBERG2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

STEPS 4.0: Fast and memory-efficient molecular simulations of neurons at the nanoscale

Felix Schürmann, James Gonzalo King, Christos Kotsalos, Pramod Shivaji Kumbhar, Iain Hepburn, Weiliang Chen, Tristan Mathieu Carel, Samuel Marie A Melchior, Omar Awile, Baudouin Paul Michel Maria Joseph Del Marmol, Alessandro Cattabiani, Giacomo Castiglioni, Nicola Cantarutti

Recent advances in computational neuroscience have demonstrated the usefulness and importance of stochastic, spatial reaction-diffusion simulations. However, ever increasing model complexity renders traditional serial solvers, as well as naive parallel imp ...

FRONTIERS MEDIA SA2022

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Aleksei Tal, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

SIMD Parallel Execution on GPU from High-Level Dataflow Synthesis

Marco Mattavelli, Simone Casale Brunet, Aurélien François Gilbert Bloch

Writing and optimizing application software for heterogeneous platforms including GPU units is a very difficult task that requires designer efforts and resources to consider several key elements to obtain good performance. Dataflow programming has shown to ...

2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow, Thorbjørn Skovhus

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Full System Exploration of On-Chip Wireless Communication on Many-Core Architectures

David Atienza Alonso, Giovanni Ansaloni, Marina Zapater Sancho, Yasir Mahmood Qureshi, Joshua Alexander Harrison Klein, Rafael Medina Morillas

In order to develop sustainable and more powerful information technology (IT) infrastructures, the challenges posed by the "memory wall" are critical for the design of high-performance and high-efficiency many-core computing systems. In this context, recen ...

IEEE2022

On the durability of surgical masks after simulated handling and wear

Véronique Michaud, Vincent Marc Varanges, Jian Wang, Baris Çaglar, Yann Albert Gérard Lebaupin, René M. Rossi

After the spread of COVID-19, surgical masks became highly recommended to the public. They tend to be handled and used multiple times, which may impact their performance. To evaluate this risk, surgical masks of Type IIR were submitted to four simulated tr ...

Nature Research2022