Publications associées à Core spin-polarization correction in pseudopotential-based electronic structure calculations

Publications associées (35)

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

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Guanhao Huang

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

EPFL2024

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

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Francesco Armillotta

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Amer Chemical Soc2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

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

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

Self-Interaction and Polarons in Density Functional Theory

Stefano Falletta

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical 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

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Long-Distance Coherent Propagation of High-Velocity Antiferromagnetic Spin Waves

Jean-Philippe Ansermet, Haiming Yu

We report on coherent propagation of antiferromagnetic (AFM) spin waves over a long distance (similar to 10 mu m) at room temperature in a canted AFM alpha-Fe2O3 owing to the Dzyaloshinskii-Moriya interaction (DMI). Unprecedented high group velocities (up ...

AMER PHYSICAL SOC2023

Spin wave dispersion of ultra-low damping hematite (α-Fe2O3) at GHz frequencies

Dirk Grundler, Mohammad Hamdi, Ferdinand Rémy Hynek Posva

Raw data associated to the manuscript ‘’Spin wave dispersion of ultra-low damping hematite (α-Fe2O3) at GHz frequencies‘’, Physical Review Materials 7, 054407(2023); doi: 10.1103/PhysRevMaterials.7.054407 Information about file fo ...

Zenodo2023

Spin wave dispersion of ultra-low damping hematite ( α−Fe2O3 ) at GHz frequencies

Dirk Grundler, Mohammad Hamdi, Ferdinand Rémy Hynek Posva

Low magnetic damping and high group velocity of spin waves (SWs) or magnons are two crucial parameters for functional magnonic devices. Magnonics research on signal processing and wave-based computation at GHz frequencies focused on the artificial ferrimag ...

2023

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon

Gabriel Aeppli

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

WILEY2023

Electromagnetic processes of nuclear excitation: from direct photoabsorption to free electron and muon capture

Simone Gargiulo

In the vast expanse of the Universe and on our planet, nuclei exist in a state of excitement. These excited nuclear states (isomers) can persist for varying periods, from fractions of a second to billions of years and beyond, before decaying to their groun ...

EPFL2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023