Publications associées à Self-Interaction and Polarons in Density Functional Theory

Publications associées (37)

Control of Buckling of Colloidal Supraparticles

The properties of clusters of colloidal particles, often termed supraparticles, are determined by the arrangement of the primary particles. Therefore, controlling the structure formation process is of key importance. While buckled morphologies can result f ...

Wiley2025

Probing the kinetic inductance of twisted graphene superconductors

Rounak Jha

The field of strongly correlated electron systems has long captivated physicists seeking to understand how collective electron interactions give rise to exotic phenomena absent in individual particles. Over the past decade, twisted graphene-based heterostr ...

EPFL2025

Amplitude analysis and branching fraction measurement of the Cabibbo-favored decay D+ → K−π+π+π0

Yunxuan Song

An amplitude analysis of the Cabibbo-favored decay D + → K − π + π + π 0 is performed, using 7.93 fb −1 of e + e − collision data collected with the BESIII detector at the center-of-mass energy of 3.773 GeV. The branching fractions of the intermediate proc ...

Springer Science and Business Media LLC2025

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Polaron hopping through piecewise-linear functionals

Alfredo Pasquarello, Stefano Falletta

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-Ga2O3, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization ...

AMER PHYSICAL SOC2023

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Prompt and nonprompt ψ(2S) production in pPb collisions at √sNN=8.16 TeV

Olivier Schneider, Aurelio Bay, Guido Haefeli, Tatsuya Nakada, Frédéric Blanc, Lesya Shchutska, Elena Graverini, Sebastian Schulte, Donal Patrick Hill, Marie Theres Christin Bachmayer, Serhii Cholak, Veronica Sølund Kirsebom, Ettore Zaffaroni, Surapat Ek-In, Aravindhan Venkateswaran, Sara Celani, Renato Quagliani, Luis Miguel Garcia Martin, Yunxuan Song, Vitalii Lisovskyi, Sonia Amina Bouchiba, Elisabeth Maria Niel, Federico Ronchetti, Radoslav Marchevski, Anni Matilda Kauniskangas, Dimitrios Kaminaris, Raphaël van Laak, Maria Carolina Feliciano Faria, Louis André Marie Jean Henry

The production of psi(2S) mesons in proton-lead collisions at a centre-of-mass energy per nucleon pair of root s(NN) = 8.16TeV is studied with the LHCb detector using data corresponding to an integrated luminosity of 34 nb(-1). The prompt and nonprompt psi ...

Springer Nature2024

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

Amer Physical Soc2023

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

Frequency ratio of the 229mTh nuclear isomeric transition and the 87Sr atomic clock

Kjeld Adrianus Antonius Gerardus Beeks

Optical atomic clocks(1,2) use electronic energy levels to precisely keep track of time. A clock based on nuclear energy levels promises a next-generation platform for precision metrology and fundamental physics studies. Thorium-229 nuclei exhibit a unique ...

NATURE PORTFOLIO2024

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Alfredo Pasquarello, Stefano Falletta, Jing Yang

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

NATURE PORTFOLIO2023

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

This dataset accompanies the publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films" published in Light: Science & Applications (https://doi.org/10.1038/s41377-024-01408-2). The data can be used to reproduce plots 1-4 ...

Zenodo2024

Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators

Philipp Georg Werner Seeberger

We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...

AMER PHYSICAL SOC2023

Topological photonic transport in disordered scattering networks

Zhe Zhang, Zhechen Zhang

This Ph.D. thesis unveils the unique topological phenomena occurring in such networks, focusing on the intricate interplay between their Floquet topology, the presence of disorder, and their unitary scattering at microscopic and macroscopic scales. Using t ...

EPFL2024