Related papers: Exact Potential Energy Surface for Molecules in Ca…
In a recent paper we have formulated a theory of non-relativistic quantum electrodynamics in the presence of an inhomogeneous Huttner-Barnett dielectric. Here we generalize the formalism to anisotropic materials and show how it may be…
Engineering phases of matter in cavities requires effective light-matter coupling strengths that are on the same order of magnitude as the bare system energetics, coined the ultra-strong coupling regime. For models of itinerant electron…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
Motivated by the radiation damage of solar panels in space, firstly, the results of Monte Carlo particle transport simulations are presented for proton impact on triple-junction Ga$_{0.5}$In$_{0.5}$P/GaAs/Ge solar cells, showing the proton…
We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the presence of electron correlations, and…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full…
In this work, we systematically investigate the spectral and transport properties of exciton-polaritons under the explicit influence of intermolecular vibrational coupling, which introduces dynamic disorder. In the context of a…
Under the most common experimental conditions, the adsorption of proteins to solid surfaces is an spontaneous process that leads to a rather compact layer of randomly oriented molecules. Due to the importance of this process for the…
Elastic interaction of pressurized spherical cavities embedded in a three-dimensional hyperelastic medium is computationally analyzed. Using finite element analysis across several positive and negative pressure scenarios, we calculate the…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
We present a full analysis of the mode spectrum in a cavity formed by two parallel plates, one of which is a magneto-dielectric, e.g. a metamaterial, while the other one is metallic, and obtain dispersion relations in closed form. The…
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a…
A single cavity photon mode is expected to modify the Coulomb interaction of an electron system in the cavity. Here we investigate this phenomena in a parallel double quantum dot system. We explore properties of the closed system and the…
Closed nonrelativistic (nonretarded) theory of conservative and dissipative electromagnetic forces and heat exchange between moving particles (nanoprobes) and a surface (flat and cylindrical) is reviewed. The formalism is based on methods…
Absorption of a photon by an electron moving parallel to a rough surface is studied.In the weak scattering regime we have evaluated the absorption probability of absorption of a single photon. It is shown the absorption probability with…
Concentration gradients in a fluid along a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro and diffusio osmotic phenomena. In this study we have analyzed…
The light force on particles trapped in the field of a high-Q cavity mode depends on the quantum state of field and particle. Different photon numbers generate different optical potentials anddifferent motional states induce different field…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…