Related papers: Modeling Electronic Excited States of Molecules in…
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…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
We give a theoretical treatment of the interaction of electronic excitations (excitons) in biomolecules and quantum dots with the surrounding polar solvent. Significant quantum decoherence occurs due to the interaction of the electric…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. In thermal density functional theory, these excited states are averaged over to produce a single,…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…
Measurements and a theoretical interpretation of the excitation spectrum of a two-electron quantum dot fabricated on a parabolic Ga[Al]As quantum well are reported. Experimentally, excited states are found beyond the well-known lowest…
Probing optical excitations with nanometer resolution is important for understanding their dynamics and interactions down to the atomic scale. Electron microscopes currently offer the unparalleled ability of rendering spatially-resolved…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
Polyelectrolyte gels are a very attractive class of actuation materials with remarkable electronic and mechanical properties with a great similarity to biological contractile tissues. They consist of a polymer network with ionizable groups…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed…
Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are…
In this paper, the authors study the limit of a sharp interface model for the solvation of charged molecules in an implicit solvent as the number of solute molecules and the size of the surrounding box tend to infinity. The energy is given…
Some results for two distinct but complementary exactly solvable algebraic models for pairing in atomic nuclei are presented: 1) binding energy predictions for isotopic chains of nuclei based on an extended pairing model that includes…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…