Publications related to Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

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

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

Philip Johannes Walter Moll, Matthias Carsten Putzke, Yi-Chiang Sun, Chunyu Guo, Xiangwei Huang

The cascade of electronic phases in CsV3Sb5 raises the prospect to disentangle their mutual interactions in a clean, strongly interacting kagome lattice. When the kagome planes are stacked into a crystal, its electronic dimensionality encodes how much of t ...

AMER PHYSICAL SOC2022

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

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

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

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

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

AMER CHEMICAL SOC2019

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

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

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

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

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

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Transferable Machine-Learning Model of the Electron Density

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

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

Learning the electronic density of states in condensed matter

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

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

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Transferable Machine-Learning Model of the Electron Density