Related papers: Quantitative wave function analysis for excited st…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Exciton Scattering (ES) theory attributes excited electronic states to standing waves in quasi-one-dimensional molecular materials by assuming a quasi-particle picture of optical excitations. The quasi-particle properties at branching…
The interaction between two $\Xi$-type three-level atoms and a single-mode cavity field in the intensity dependent coupling regime has been studied. Exact analytical solution of the wave function for the considered atoms-field system has…
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe…
This work presents a series of highly-accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, as well as extensive comparisons with experimental…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
The ground-state phases of a quantum many-body system are characterized by an order parameter, which changes abruptly at quantum phase transitions when an external control parameter is varied. Interestingly, these concepts may be extended…
The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
A comparative study of two earlier three-state and fifteen-state [Chaudhuri et al., Pramana- J. Phys., 43, 175 (1994); ibid., Phys. Rev. A, 52, 1137 (1995)] close-coupled treatments of He2+-He single and double charge transfer collisions is…
A new method for calculating the critical point parameters (density, temperature, pressure and electrical conductivity) and binodal of vapor-liquid (dielectric-metal) phase transition is proposed. It is based on the assumption that…
We present a combined experimental and theoretical study of highly charged and excited electron-hole complexes in strain-free (111) GaAs/AlGaAs quantum dots grown by droplet epitaxy. We address the complexes with one of the charge carriers…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
By employing single charge injections with an atomic force microscope, we investigated redox reactions of a molecule on a multilayer insulating film. First, we charged the molecule positively by attaching a single hole. Then we neutralized…
We propose a method for measuring entangled vibronic quantum states of a trapped atom. It is based on the nonlinear dynamics of the system that appears by resonantly driving a weak electronic transition. The proposed technique allows the…