Publications associées à Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

Publications associées (23)

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Yann Lorris Müller, Anirudh Raju Natarajan

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

NATURE PORTFOLIO2025

Inverse Geometric Locomotion

Mark Pauly, Quentin Christian Becker

Numerous tasks in robotics and character animation involve solving combinations of inverse kinematics and motion planning problems that require the precise design of pose sequences to achieve desired motion objectives. Accounting for the complex interplay ...

2025

t-PiNet: A thermodynamics-informed hierarchical learning for discovering constitutive relations of geomaterials

Konstantinos Karapiperis

More attention has been paid to integrating existing knowledge with data to understand the complex mechanical behaviour of geomaterials, but it incurs scepticism and criticism on its generalizability and robustness. Moreover, a common mistake in current da ...

2025

Granular Avalanche Impact on a Structure using DEM and FEM

Malika Romane Jenni

Mountain regions face a variety of natural hazards that menace infrastructure and the people living in these areas. Human activity in these areas is intensifying, making hazard analysis and risk mitigation critical. Switzerland, with its densely populated ...

2025

Experimental Observation of the Motion of Ions in a Resonantly Driven Plasma Wakefield Accelerator

Ambrogio Fasoli, Ivo Furno, Patrick Blanchard, Yanis Andrebe, Riccardo Agnello, Christine Stollberg

We show experimentally that an effect of motion of ions, observed in a plasma-based accelerator, depends inversely on the plasma ion mass. The effect appears within a single wakefield event and manifests itself as a bunch tail, occurring only when sufficie ...

2025

One Code to Predict Them All: Universal Encoding for Inquiry Modeling

Valentine Marie Delevaux, Tanja Christina Käser Jacober, Jade Maï L Cock

Interactive simulations enhance science education and foster inquiry skills, but their open-ended nature can be cognitively overloading. While adaptive systems offer timely support, research on predicting conceptual understanding in these environments is l ...

Springer Science and Business Media Deutschland GmbH2025

Introduction and Overview: Chapter 1 of the Special Issue: on the Path to Tokamak Burning Plasma Operation

Ambrogio Fasoli

The International Tokamak Physics Activity (ITPA) has developed a comprehensive overview of the results of its coordinated R&D activities in fusion physics and diagnostics implemented during the past two decades with the aim of developing an improved physi ...

IOP Publishing Ltd2025

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More

Ursula Röthlisberger, Sophia Kathryn Johnson, Andrea Levy, Andrej Antalik

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specia ...

American Chemical Society (ACS)2025

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Patrick Daniel Barth

G protein-coupled receptors (GPCRs) are the largest human membrane protein family that transduce extracellular signals into cellular responses. They are major pharmacological targets, with approximately 26% of marketed drugs targeting GPCRs, primarily at t ...

2025

GRADE: Generating Realistic and Dynamic Environments for robotics research with Isaac Sim

Chenghao Xu

Photorealistic synthetic data and novel rendering techniques significantly advanced computer vision research. However, datasets focused on computer vision applications cannot be easily applied to robotics because they typically lack physics-related informa ...

SAGE Publications2025

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Tecla Bottinelli Montandon, Karen Scrivener, Paul Bowen, Manuel Cordova, Ziga Casar

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...

Pergamon-Elsevier Science Ltd2025

Towards microwave-to-optical quantum transduction with barium titanate/strontium titanate integrated photonics

Annina Irina Riedhauser

The faithful bidirectional quantum coherent conversion of microwave (5 GHz) and optical (193.5 THz) quantum states will become essential for future quantum networks. Due to their low transition frequency, qubit states are quickly destroyed at room temperat ...

EPFL2025

Balancing computational chemistry's potential with its environmental impact

Philippe Schwaller, Oliver Tobias Schilter

Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

ROYAL SOC CHEMISTRY2024

Physics-Enhanced Graph Neural Networks for Soft Sensing in Industrial Internet of Things

Olga Fink, Keivan Faghih Niresi

The Industrial Internet of Things (IIoT) is reshaping manufacturing, industrial processes, and infrastructure management. By fostering new levels of automation, efficiency, and predictive maintenance, IIoT is transforming traditional industries into intell ...

2024

Predictive power-sharing scaling law in double-null L-mode plasmas

Paolo Ricci, Christian Gabriel Theiler, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Louis Nicolas Stenger, Brenno Jason Sanzio Peter De Lucca, Kyungtak Lim

The physical mechanisms regulating the power sharing at the outer targets of L-mode double-null (DN) configurations are investigated using nonlinear, flux-driven, three-dimensional two-fluid simulations. Scans of parameters that regulate the turbulent leve ...

IOP Publishing Ltd2024

Simulation and Fabrication of Monolithic III-V Photodetectors on Si: The Role of Growth Facets and Localization of Heterojunctions

Kirsten Emilie Moselund, Simone Iadanza

In this work, we provide important parameters to take into account when fabricating in-plane III-V photodetectors (PDs) integrated on silicon (Si) using template-assisted selective epitaxy (TASE). Their performance has previously been demonstrated, and her ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2024

Hydroelectric energy conversion of waste flows through hydroelectronic drag

Nikita Kavokine

Hydraulic energy is a key component of the global energy mix, yet there exists no practical way of harvesting it at small scales, from flows with low Reynolds number. This has triggered a search for alternative hydroelectric conversion methodologies, leadi ...

National Academy of Sciences2024

Mapping orthorhombic domains with geometrical phase analysis in rare-earth nickelate heterostructures

Duncan Thomas Lindsay Alexander, Bernat Mundet

Most perovskite oxides belong to the Pbnm space group, composed of an anisotropic unit cell, A-site antipolar displacements, and oxygen octahedral tilts. Mapping the orientation of the orthorhombic unit cell in epitaxial heterostructures that consist of at ...

Aip Publishing2024

Advanced Modeling and Simulation of Luminescence Phenomena in Perovskite Semiconductors

Simon Jérôme Zeder

The utilization of MHPs in optoelectronics has surged over the past decade due to their favorable properties such as direct band gaps, a large JDOS near the band edge resulting in strong optical absorption, and high defect tolerance allowing operation clos ...

EPFL2024

Multiscale biomolecular simulations in the exascale era

Ursula Röthlisberger, Simone Meloni

The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. lar dynamics (MD) simulations are crucial for capturing processes beyond the ...

Current Biology Ltd2024