Related papers: Double excitations in molecules
We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaired electrons. This model, which we refer to as 1C-NOCIS…
We investigated resonant multiphoton excitation of high-angular-momentum planetary states of the strontium atom, a quasi-three-body Coulomb system, both experimentally and theoretically. A series of highly doubly excited electronic states…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventional take on the notorious problem of…
We probe the dynamics of dissociating CS$_2$ molecules across the entire reaction pathway upon excitation. Photoelectron spectroscopy measurements using laboratory-generated femtosecond extreme ultraviolet pulses monitor the competing…
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 describe a numerical method that simulates the interaction of the helium atom with sequences of femtosecond and attosecond light pulses. The method, which is based on the close-coupling expansion of the electronic configuration space in…
Using resonantly excited photoluminescence along with photoluminescence excitation spectroscopies, we study the carrier excitation processes in CdTe/ZnTe and CdSe/ZnSe self-assembled quantum dots. Photoluminescence excitation spectra of…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
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 have developed a microscopic many-body theory of two-dimensional coherent spectroscopy (2DCS) for a model of polarons in one-dimensional (1D) materials. Our theory accounts for contributions from all three processes: excited-state…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
A microscopic approach is developed to determine the excitation energetics of highly correlated quasi-particles in optically excited semiconductors based entirely on a pair-correlation function input. For this purpose, the Wannier equation…
Protein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment renormalizes excitons has remained…
We report the linear optical absorption spectra of aluminum clusters Al$_{n}$ (n=2--5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
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…