Related papers: Modeling Electronic Excited States of Molecules in…
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
The correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb…
We have studied the ground and excited state spectra of a semiconductor quantum dot for successive numbers of electron occupancy using linear and nonlinear magnetoconductance measurements. We present the first observation of direct…
The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena…
The method of analytic continuation is used to find exact integral equations for a selection of finite-volume energy levels for the non-unitary minimal models $M_{2,2N+3}$ perturbed by their $\varphi_{13}$ operators. The N=2 case is studied…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
We use the phenomenon of electromagnetically-induced transparency in a three-level atomic system for hyperfine spectroscopy of upper states that are not directly coupled to the ground state. The three levels form a ladder system: the probe…
Spatially structured light fields applied to semiconductor quantum dots yield fundamentally different absorption spectra than homogeneous beams. In this paper, we theoretically discuss the resulting spectra for different light beams using a…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
Controlled excitation of materials can transiently induce changed or novel properties with many fundamental and technological implications. Especially, the concept of Floquet engineering, manipulation of the electronic structure via…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
In solution, electrically like-charged particles can experience a strong and long-ranged attraction that leads to the formation of stable, slowly reorganizing clusters. The attractive force underpinning this spontaneous organization process…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
This review discusses how low-energy, valence excitations created by swift electrons can render information on the optical response of structured materials with unmatched spatial resolution. Electron microscopes are capable of focusing…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…