Publications related to Local control theory in trajectory-based nonadiabatic dynamics

Related publications (34)

Positivity bounds on electromagnetic properties of media

We study the constraints imposed on the electromagnetic response of general media by microcausality (commutators of local fields vanish outside the light cone) and positivity of the imaginary parts (the medium can only absorb energy from the external field ...

Springer Nature2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

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

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

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

CosmoLattice: A modern code for lattice simulations of scalar and gauge field dynamics in an expanding universe

Daniel Garcia Figueroa, Adrien Florio, Wessel Valkenburg

This paper describes CosmoGattice, a modern package for lattice simulations of the dynamics of interacting scalar and gauge fields in an expanding universe. CosmoGattice incorporates a series of features that makes it very versatile and powerful: i) it is ...

ELSEVIER2023

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

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Andrea Grisafi, Max David Veit, Jigyasa Nigam

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Dissociative Sticking Probability of Methane on Pt(110)-(2×1)

Rainer Beck, Ana Gutiérrez González

In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...

2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Michele Ceriotti

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoidi ...

AMER PHYSICAL SOC2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

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

Instantaneous radiation from time-varying electric and magnetic dipoles

Romain Christophe Rémy Fleury, Mohammad Sajjad Mirmoosa

Radiation from magnetic and electric dipole moments is a key subject in the theory of electrodynamics. Although people treat the problem thoroughly in the context of the frequency domain, the problem is still not well understood in the context of the time ...

2020

Aspects of Gauge Theories Vacua

Adrien Florio

This thesis is concerned with gauge theories, their complicated vacuum and resulting effects. After an introduction to the subject, it is divided into four parts. Firstly, we treat the problem of chiral charge dynamics at finite temperature. Quantum field ...

EPFL2020

Goldstone equivalence and high energy electroweak physics

Andrea Wulzer, Luca Vecchi, Gabriel Francisco Cuomo

The transition between the broken and unbroken phases of massive gauge theories, namely the rearrangement of longitudinal and Goldstone degrees of freedom that occurs at high energy, is not manifestly smooth in the standard formalism. The lack of smoothnes ...

2020

Physics of optically driven nanojunctions

Philippe Andreas Rölli

Recent years have seen spectacular developments in the domain of nano-optics. Alongside the well-known techniques of super-resolution microscopy progress in nanofabrication has enabled important improvements in the fields of optical imaging and spectros ...

EPFL2020

Unconventional Spin Relaxation Involving Localized Vibrational Modes in Ho Single-Atom Magnets

Harald Brune, Stefano Rusponi, Marina Pivetta, Jan Gui-Hyon Dreiser, Pietro Gambardella, Fabio Donati, Christian Wäckerlin, Aparajita Singha, Romana Baltic, Katharina Johanna Diller

We investigate the spin relaxation of Ho single atom magnets on MgO/Ag(100) as a function of temperature and magnetic field. We find that the spin relaxation is thermally activated at low field, while it remains larger than 1000 s up to 30 K and 8 T. This ...

AMER PHYSICAL SOC2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Alfredo Pasquarello, Julia Anna Wiktor

The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant epsilon(infinity), is found to be 4.5 a ...

AMER CHEMICAL SOC2020