Publications related to Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals

Related publications (9)

Kapitza Stabilization of Quantum Critical Order

Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet engineering exploits the possibility of band formation in the frequency domain when a ...

American Physical Society2024

Fluorination of Organic Spacer Impacts on the Structural and Optical Response of 2D Perovskites

Mohammad Khaja Nazeeruddin, Tom Theodorus Antonius Lummen, Giulia Grancini, Valentin Ianis Emmanuel Queloz, Inés Garcia Benito

Low-dimensional hybrid perovskites have triggered significant research interest due to their intrinsically tunable optoelectronic properties and technologically relevant material stability. In particular, the role of the organic spacer on the inherent stru ...

2020

Terahertz surface modes and electron-phonon coupling on Bi2Se3(111)

Davide Campi

We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...

AMER PHYSICAL SOC2020

Electronic Transport in 2D Materials with Strong Spin-orbit Coupling

Artem Pulkin

The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the ...

EPFL2017

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Riccardo Petraglia

The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...

EPFL2016

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

Michele Ceriotti, Federico Giberti

In this work, we revisit the role of nuclear quantum effects on the structural and electronic properties of the excess proton in bulk liquid water using advanced molecular dynamics techniques. The hydronium ion is known to be a weak acceptor of a hydrogen ...

Amer Chemical Soc2014

First-Principles Modeling of Optically Active Organic Molecules in Solar Cell Devices and Biological Environments

Jun Ren

With the increasing cognition of the importance of organic molecules, they are widely applied in printing, biological and pharmacological fields, because of their special capabilities of harvesting solar light, scavenging free radicals, and chelating metal ...

EPFL2011

Importance of weak interactions in liquid water

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...

2009

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Alfredo Pasquarello, Nicola Marzari, Matteo Cococcioni, Gabriele Sclauzero

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...

2009