Roadmap on data-centric materials science

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Publications associées (5)

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Rapid prediction of phonon density of states by crystal attention graph neural network and high-throughput screening of candidate substrates for wide bandgap electronic cooling

Changpeng Lin

Machine learning has demonstrated superior performance in predicting vast materials properties. However, predicting a spectral-like continuous material property such as phonon density of states (DOS) is more challenging for machine learning. In this work, ...

2025

Mass-zero constrained dynamics for density functional based ab-initio MD

Taylor James Baird

The goal of this thesis is to develop the formalism for the extension of a newly developed approach to adiabatic quantum molecular dynamics, the mass-zero constrained dynamics (MaZe) method, to the framework of Kohn-Sham density functional theory (KS-DFT). ...

EPFL2025

Origin of metallic-like behavior in disordered carbon nano-onions

Oleg Yazyev, Kristians Cernevics

Carbon nano-onions are a class of nanomaterials that can exhibit long electron spin relaxation times at room temperature and thus hold promise as potential building blocks for spintronics and quantum information processing devices. Despite first being synt ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional

Alfredo Pasquarello, Luigi Giacomazzi

The vibrational properties of vitreous GeSe2 are studied within the Becke-Lee-Yang-Parr (BLYP) generalized gradient approximation to density functional theory. For this purpose, we consider two models. The first one is derived from a chemically ordered net ...

2011

ACTIVE, A PLATFORM FOR BUILDING INTELLIGENT OPERATING ROOMS

Charles Baur, Didier René Guzzoni

Today computers are part of the standard equipment of modern surgery rooms. They assist surgeons in performing complex procedures that would not be possible otherwise. However, despite the availability of more powerful and complex computer systems, their u ...

Sauramps Médical2007