Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

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.

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

Constrained by the Nielsen-Ninomiya no-go theorem, in all so-far experimentally determined Weyl semimetals (WSMs) the Weyl points (WPs) always appear in pairs in the momentum space with no exception. As a consequence, Fermi arcs occur on surfaces which con ...

Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

This work focuses on the extension of the successful COSMO-RS model of mixtures into an equation-of-state model of fluids and its application for the estimation of solvation/hydration quantities of a variety of chemical substances. These quantities include ...

The motivation to study multiscale problems such as friction and crack propagation/nucleation has triggered the development of multiscale models. The state-of-the-art multiscale models that have been developed until today are successfully applied to a vari ...

We have investigated the mechanism of proton transfer in the lowest photoexcited state of 7-hydroxyquinoline·(NH3)3 using TDDFT based molecular dynamics. We observe a concerted mechanism according to which all protons are transferred simultaneously in a fa ...

We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

Chat with Graph Search

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Observation of a singular Weyl point surrounded by charged nodal walls in PtGa

SrCu2(BO3)(2) under pressure: A first-principles study

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Solvation quantities from a COSMO-RS equation of state

Multiscale Modeling of Thermo-Mechanical Coupling Between Atomistic and Continuum Domains

On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Short range attractive colloids: Dynamics and energy landscape properties

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory