36 citations · 130 across the 28 of their papers we have counts for
31 papers
Spectral signatures of spin textures and the emergence of a pseudogap
Matteo Quinzi, Andrea Pintus, Tommaso Chiarotti +2
Periodic solids with strongly interacting electrons display phenomena -- from Mott localization to high-temperature superconductivity -- that escape conventional band theory. Effor…
A Unified Geometric Framework for Understanding Collider Event Manifolds
Tianji Cai, Hancheng Li
By defining notions of similarity between collider events, metrics give rise to event manifolds with nontrivial geometric structure. Understanding these structures and their relati…
Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode LiCoO ()
Valentina Sanella, Cristiano Malica, Alberto Carta +4
LiCoO is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction er…
Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory
Moritz Gubler, Taejun Park, Augustin Bussy +4
Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and…
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Edward Linscott, Alberto Carta, Nicola Marzari
Hubbard-corrected density-functional theory (DFT+) is a popular tool for first-principles modeling of materials with localized or electrons, but its on-site corrections…
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…
Phonon collisional broadening and heat transport beyond the Boltzmann equation
Enrico Di Lucente, Nicola Marzari, Michele Simoncelli
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann T…
Electronic Structure and Dynamical Correlations in Antiferromagnetic BiFeO
Yihan Wu, Mario Caserta, Tommaso Chiarotti +1
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO, a prototypical room-temperature multiferroic, using a variety of static and dynamical f…
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…
The Interoperability Challenge in DFT Workflows Across Implementations
S. K. Steensen, T. S. Thakur, M. Dillenz +11
Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standa…
Self-consistent dynamical Hubbard functional for correlated solids
Tommaso Chiarotti, Matteo Quinzi, Andrea Pintus +3
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and th…
Functional theory of the occupied spectral density
Andrea Ferretti, Nicola Marzari
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density as fundamental variable. First, we formulate…
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Flaviano José dos Santos, Luca Binci, Guido Menichetti +3
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling thes…
Quantum Geometry of Data
Alexander G. Abanov, Luca Candelori, Harold C. Steinacker +9
We demonstrate how Quantum Cognition Machine Learning (QCML) encodes data as quantum geometry. In QCML, features of the data are represented by learned Hermitian matrices, and data…
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…
Dynamical Hubbard approach to correlated materials: the case of transition-metal monoxides
Mario Caserta, Tommaso Chiarotti, Marco Vanzini +1
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where…
BaZrS Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals
Rasmus Svejstrup Nielsen, Ángel Labordet Álvarez, Yvonne Tomm +8
Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS attracting significant attenti…
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
Marnik Bercx, Samuel Poncé, Yiming Zhang +8
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally kn…
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO polymorphs
Marija Stojkovic, Edward Linscott, Nicola Marzari
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, th…
The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO Phase Stability
Ronald L. Kam, Luca Binci, Aaron D. Kaplan +3
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Tel…
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
Luca Binci, Nicola Marzari, Iurii Timrov
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accuratel…
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari +1
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy…
Machine learning Hubbard parameters with equivariant neural networks
Martin Uhrin, Austin Zadoks, Luca Binci +2
Density-functional theory with extended Hubbard functionals (DFT++) provides a robust framework to accurately describe complex materials containing transition-metal or rare-e…
Potential energy surfaces from many-body functionals: analytical benchmarks and conserving many-body approximations
Giovanna Lani, Nicola Marzari
We investigate analytically the performance of many-body energy functionals, derived respectively by Klein and Luttinger and Ward, at different levels of diagrammatic approximation…