Publications related to Snapshots of cooperative atomic motions in the optical suppression of charge density waves

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

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

Polarons free from many-body self-interaction in density functional theory

Alfredo Pasquarello, Stefano Falletta

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

2022

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ksenia Briling, Alberto Fabrizio

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, 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 ...

AMER PHYSICAL SOC2020

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Edoardo Martino

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides

László Forró, Helmuth Berger

Charge density wave (CDW) is a startling quantum phenomenon, distorting a metallic lattice into an insulating state with a periodically modulated charge distribution. Astonishingly, such modulations appear in various patterns even within the same family of ...

2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Electron density learning of non-covalent systems

Michele Ceriotti, Alberto Fabrizio, Benjamin André René Meyer, Andrea Grisafi

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

ROYAL SOC CHEMISTRY2019

Snapshots of cooperative atomic motions in the optical suppression of charge density waves

Graph Chatbot

Chat with Graph Search

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

Self-Interaction and Polarons in Density Functional Theory

Polarons free from many-body self-interaction in density functional theory

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Learning the electronic density of states in condensed matter

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Electron density learning of non-covalent systems

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

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Polarons free from many-body self-interaction in density functional theory

Self-Interaction and Polarons in Density Functional Theory

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Learning the electronic density of states in condensed matter

Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides

Electron density learning of non-covalent systems

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems