Related papers: Double excitations in molecules
We develop a theoretical approach for the dynamics of Rydberg excitations in ultracold gases, with a realistically large number of atoms. We rely on the reduction of the single-atom Bloch equations to rate equations, which is possible under…
New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment.…
Fragmentation reactions with intermediate-energy heavy-ion beams exhibit a wide range of reaction mechanisms, ranging from direct reactions to statistical processes. We examine this transition by measuring the relative population of excited…
There are two types of two-photon transitions in molecular aggregates, that is, non-local excitations of two monomers and local double excitations to some higher excited intra-monomer electronic state. As a consequence of the inter-monomer…
Constrained-occupancy self-consistent-field ($\Delta$SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principles. Using the two distinct approaches, we study the O…
Excited-state vibrations are crucial for determining photophysical and photochemical properties of molecular compounds. Stimulated Raman scattering can coherently stimulate and probe molecular vibrations with optical pulses, but it is…
Strong connection between the single-particle and collective excitations stands out as one of the features of Bose-Einstein condensates (BECs). We discuss theoretically these excitations of BECs focusing on the exact properties of the…
In this work, we study many-body excitations of Bose-Einstein condensates (BECs) trapped in periodic one-dimensional optical lattices. In particular, we investigate the impact of quantum depletion onto the structure of the low-energy…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
The excited state energy spectrum of a two-dimensional dimer system SrCu$_2$(BO$_3$)$_2$ has been investigated by high field ESR. Various types of multiple-triplet bound states-excited singlet, triplet and quintet states are identified,…
Photoexcitation is a powerful means in distinguishing different interactions and manipulating the states of matter, especially in complex quantum systems. As a well-known charge density wave (CDW) material, 1T-TaS2 has been widely studied…
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one…
Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric molecules are often assumed to reach the same excited state…
Radiationless deactivation channels of 2-thiocytosine in aqueous environment are revisited by means of quantum-chemical simulations of excited-state absorption spectra, and investigations of potential energy surfaces of the chromophore…
In this paper we study the BCS Bose Einstein condensation (BEC) crossover scenario within the superconducting state, using a T-matrix approach which yields the ground state proposed by Leggett. Here we extend this ground state analysis to…
This investigation is a rigorous theoretical study of the Single Differential Cross Section (SDCS) for the ionization of hydrogen in the 3s state by electron impact computed by means of the First-Born Approximation. The transition matrix…
We consider collective excitations in the superfluid state of Fermi condensed charged gases. The dispersion and damping of collective excitations at nonzero temperatures are examined, and the coexistence and interaction of different…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…