Related papers: Double excitations in molecules
We study the collective excitation of a gas of highly excited atoms confined to a large spacing ring lattice, where the ground and the excited states are coupled resonantly via a laser field. Our attention is focused on the regime where the…
For the one-dimensional, extended Peierls--Hubbard model we calculate analytically the ground-state energy and the single-particle gap to second order in the Coulomb interaction for a given lattice dimerization. The comparison with…
Exciton-exciton interactions are fundamental to the light-emitting properties of semiconductors, influencing applications from lasers to quantum light sources. In this study, we investigate the spectroscopic signatures and binding energy of…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly correlated systems, partly due to the…
A phenomenological coupled exciton model is proposed in order to characterize optical excitations in extended dendrimers. An onsite exciton state is assigned at each phenyl rings and a nearest neighbor hopping integral which obeys the…
The optical properties of atomically thin transition metal dichalcogenides (TMDCs) are dominated by Coulomb bound quasi-particles, such as excitons, trions, and biexcitons. Due to the number and density of possible states, attributing…
The solution of the Bethe-Salpeter equation within the framework of many-body perturbation theory has turned out to be a benchmark for ab-initio calculations of optical properties of semiconductors and insulators. Commonly, however, the…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
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…
The Ruddlesden-Popper (RP) homologous series Sr$_{n+1}$Ti$_{n}$O$_{3n+1}$ provides a useful template for the study and control of the effects of dimensionality and quantum confinement on the excited state properties of the complex oxide…
The interaction of optically excited excitons in atomically thin semiconductors with residual doping densities leads to many-body effects which are continuously tunable by external gate voltages. Here, we develop a fully microscopic theory…
The high flexibility of organic molecules offers great potential for designing the optical properties of light-active materials for the next generation of optoelectronic and photonic applications. However, despite successful implementations…
A recent work [arXiv:2401.04685] has merged $N$-centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in-principle exact (so-called extended…
Photo-excitation in solids can trigger a cascade in which multiple particle-hole excitations are generated. We analyze the carrier multiplication cascade of impact excitation processes in graphene and show that the number of pair…
The effects of squeezed photons and thermal photons on the entanglement dynamics of atom-atom, atom-field and field-field subsystems are studied for the double Jaynes-Cummings model. For this purpose, squeezed coherent states and…
Ultracold atom gases provide model systems in which many-body quantum physics phenomena can be studied. Recent experiments on Fermi gases have realized a phase transition to a Fermi superfluid state with strong interparticle interactions.…
We report quadruple configuration interaction calculations within the extended Pariser$-$Parr$-$Pople Hamiltonian on the excited states of aggregates of polyenes, crystalline acenes, and covalently linked dimers of acene molecules. We…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
The density of states of a Bose-condensed gas confined in a harmonic trap is investigated. The predictions of Bogoliubov theory are compared with the ones of Hartree-Fock theory and of the hydrodynamic model. We show that the Hartree-Fock…