Local control theory in trajectory-based nonadiabatic dynamics

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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- ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Local control theory in trajectory-based nonadiabatic dynamics

Chat with Graph Search

Positivity bounds on electromagnetic properties of media

Automated all-functionals infrared and Raman spectra

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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

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

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

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

Roadmap on Machine learning in electronic structure

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

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

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

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

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Instantaneous radiation from time-varying electric and magnetic dipoles

Aspects of Gauge Theories Vacua

Goldstone equivalence and high energy electroweak physics

Physics of optically driven nanojunctions

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

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

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3