1 citations · 1 across the 3 of their papers we have counts for
9 papers
Resonant Raman spectroscopies beyond density-functional theory
Aleksandr Poliukhin, Corto Babs Aubry, Lorenzo Bastonero +1
Resonant Raman spectroscopy probes, in a single measurement, how electrons and phonons couple in a material. Density-functional theory (DFT) typically reproduces well phonon freque…
Predicting challenging phase transitions with Bayesian active learning
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
Extreme anharmonicity and thermal contraction of 1D wires
Chiara Cignarella, Lorenzo Bastonero, Lorenzo Monacelli +1
Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throug…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…