Related papers: Modeling Electronic Excited States of Molecules in…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
Electron injection from an adsorbed molecule to the substrate (heterogeneous electron transfer) is studied. One reaction coordinate is used to model this process. The surface phonons and/or the electron-hole pairs together with the internal…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
Effects of coupling between an molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using nonequilibrium Green's function method.…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
The interaction between charged objects in solution is generally expected to recapitulate two central principles of electromagnetics: (i) like-charged objects repel, and (ii) they do so regardless of the sign of their electrical charge.…
The energies of molecular excited states arise as solutions to the electronic Schr\"{o}dinger equation and are often compared to experiment. At the same time, nuclear quantum motion is known to be important and to induce a red-shift of…
A new supersymmetric model for electrons with generalized hopping terms and Hubbard interaction on a one-dimensional lattice is solved by means of the Bethe Ansatz. We investigate the phase diagram of this model by studying the ground state…
Collective electronic excitations, including plasmons, excitons, and intra- and interband transitions, play a central role in determining the dynamic screening, optical response, and energy transport properties of materials. Recent advances…
Plexciton is the formation of new hybridized energy states originated from the coupling between plasmon and exciton. To reveal the optical properties of both exciton and plexciton, we develop a classic oscillator model to describe the…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
The observation of chemical reactions on the time scale of the motion of electrons and nuclei has been made possible by lasers with ever shortened pulse lengths. Superfluid helium represents a special solvent that permits the synthesis of…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
Properties such as the radius, charge and energy of ${U}(1)$ gauged Q-balls are analytically complicated to characterize. A mapping relation is known between the ground state of gauged Q-balls and global Q-balls that reduces the complexity…
A recently proposed model for steady-state spectra of polar-polarizable chromophores is extended to describe time-resolved spectra. The model, based on a two-state picture for the solute and on a continuum overdamped description for the…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
The solvated electron represents an elementary quantum system in a liquid environment. Electrons solvated in water have raised strong interest because of their prototypical properties, their role in radiation chemistry, and their relevance…
Double excitations in organic molecules have garnered significant interest as a result of their importance in singlet fission and photophysics. These excitations play a crucial role in understanding the photoexcitation processes in…
Tailoring the properties of correlated oxides is accomplished by chemical doping, pressure, temperature or magnetic field. Photoexcitation is a valid alternative to reach out-of-equilibrium states otherwise inaccessible. Here, we…