Publications associées à Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Publications associées (32)

Automated all-functionals infrared and Raman spectra

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

Data-Driven Control Synthesis using Koopman Operator: A Robust Approach

Alireza Karimi, Nathan Russell Powell, Mert Eyuboglu

This paper proposes a data-driven control design method for nonlinear systems that builds upon the Koopman operator framework. In particular, the Koopman operator is used to lift the nonlinear dynamics to a higher-dimensional space where the so-called obse ...

2024

Investigating Non-equilibrium Physics in Wide Bandgap Semiconductors and Quantum Materials via Ultrafast Spectroscopy

Hui-Yuan Chen

This thesis uses femtosecond laser spectroscopy in studying strong correlation in condensed matters that are pertinent to future technology: a wide bandgap perovskite and a quantum material, with the employment of ultrafast time-resolved spectroscopy in th ...

EPFL2024

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

Frequency domain data-driven robust and optimal control

Philippe Louis Schuchert

The goal of this thesis is to propose pragmatic solutions to real challenges faced in the industry. The scope of this thesis encompasses two subjects: frequency-based structured controller synthesis for linear time-invariant (LTI) systems on one side, and ...

EPFL2024

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

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Valence can control the nonexponential viscoelastic relaxation of multivalent reversible gels

Hugo Camille Valentin Le Roy

Gels made of telechelic polymers connected by reversible cross-linkers are a versatile design platform for biocompatible viscoelastic materials. Their linear response to a step strain displays a fast, near-exponential relaxation when using low-valence cros ...

Amer Assoc Advancement Science2024

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

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

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

Data-driven IQC-Based Robust Control Design for Hybrid Micro-disturbance Isolation Platform

Alireza Karimi, Vaibhav Gupta, Elias Sebastian Klauser

A novel approach for robust controller synthesis, which models uncertainty as an elliptical set, is proposed in the paper. Given a set of frequency response functions of linear time-invariant (LTI) multiple-input multiple-output (MIMO) systems, the approac ...

IEEE2023

Achieving Optimal Performance With Data-Driven Frequency-Based Control Synthesis Methods

Alireza Karimi, Philippe Louis Schuchert

Frequency Response Function (FRF)-based control synthesis methods for Linear Time-Invariant (LTI) systems have been widely used in control theory and industry. Recently, there has been renewed interest in these methods, employing numerical optimization too ...

Ieee-Inst Electrical Electronics Engineers Inc2023

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

Visualizing Interfacial Energy Offset and Defects in Efficient 2D/3D Heterojunction Perovskite Solar Cells and Modules

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Bin Ding, Yong Ding

Currently, the full potential of perovskite solar cells (PSCs) is limited by chargecarrier recombination owing to imperfect passivation methods. Here, the recombination loss mechanisms owing to the interfacial energy offset and defects are quantified. The ...

Wiley-V C H Verlag Gmbh2023

Numerical Study of the Optical Response of ITO-In2O3 Core-Shell Nanocrystals for Multispectral Electromagnetic Shielding

Michele Ghini

Nowadays materials to protect equipment from unwanted multispectral electromagnetic waves are needed in a broad range of applications including electronics, medical, military and aerospace. However, the shielding materials currently in use are bulky and wo ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023

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

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

Twisted chiral superconductivity in photodoped frustrated Mott insulators

Jiajun Li, Markus Müller, Philipp Georg Werner Seeberger

Recent advances in ultrafast pump-probe spectroscopy provide access to hidden phases of correlated matter, including light-induced superconducting states. The theoretical understanding of these nonequilibrium phases remains limited, particularly for correl ...

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