10 papers
Robust Genuine Multipartite Entanglement in Two Walker Quantum Walks
Sandipan Hazra, Tamoghna Das, Sougato Bose +1
Discrete-time quantum walks provide a versatile framework for investigating the generation, redistribution, and transport of quantum correlations in composite quantum systems. Here…
Spin fluctuations steer the electronic behavior in the FeSb skutterudite
Enrico Di Lucente, Flaviano José dos Santos, Nicola Marzari
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb skutterudite and their effect on its elec…
A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
Lorenzo Monacelli, Antonio Siciliano, Nicola Marzari
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional meth…
Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
Simone Grillo, Chiara Cignarella, Friedhelm Bechstedt +5
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on ch…
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…
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Fatemeh Haddadi, Davide Campi, Flaviano dos Santos +4
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global min…