Related papers: Modeling Electronic Excited States of Molecules in…

We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a…

We describe here a model for inelastic collisions for electronic excitation and deexcitation processes in a general, multifluid plasma. The model is derived from kinetic theory, and applicable to any mixture and mass ratio. The principle of…

We consider continuum dielectric models as minimal models to understand the effect of a surrounding globular protein and solvent on the quantum dynamics of electronic excitations in a biological chromophore. We derive expressions for the…

We study ground states and excited states in semiconductor quantum dots containing 1 to 12 electrons. For the first time, it is possible to identify the quantum numbers of the states in the excitation spectra and make a direct comparison to…

Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called…

A new family of exactly solvable one dimensional models with a hard-core repulsive potential is solved by the Bethe Ansatz for an arbitrary hard-core radius. The exact ground state phase diagrams in a plane 'electron density - on-site…

We assess the performance of different protocols for simulating excited-state X-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the…

We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…

Recent studies of concentrated solid solutions have highlighted the role of varied solute interactions in the determination of a wide variety of mesoscale properties. These solute interactions emerge as spatial fluctuations in potential…

In this paper we present a model for the electronic excited states of $\pi$ conjugated -acene molecules such as tetracene, pentacene, and hexacene. We use a simple Hubbard model with a limited basis to describe the low lying excitations…

We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…

V-type three-level systems, where two excited states share a common ground state, serve as fundamental models for exploring coherent light-matter interactions in a range of quantum systems, from atomic gases to semiconductor nanostructures.…

Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research has focused on using higher-energy Slater determinants as…

We combine experimental and theoretical approaches to explore excited rotational states of molecules embedded in helium nanodroplets using CS$_2$ and I$_2$ as examples. Laser-induced nonadiabatic molecular alignment is employed to measure…

Exciting electrons in solids with intense light pulses offers the possibility of generating new states of matter through nonthermal means and controlling their macroscopic properties on femto- to picosecond timescales. One way to manipulate…

We theoretically study the excitation spectrum of confined macroscopic optical lattices in the Mott-insulating limit. For large systems, a fast numerical method is proposed to calculate the ground state filling and excitation energies. We…

Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…

In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…

Modeling the couplings between active particles often neglects the possible many-body effects that control the propulsion mechanism. Accounting for such effects requires the explicit modeling of the molecular details at the origin of…

With increasing emphasis on the study of active solids, the features of these classes of nonequilibrium systems and materials beyond their mere existence shift into focus. One concept of active solids addresses them as active,…