Related papers: Large-scale first principles configuration interac…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
A series of the cadmium selenide magic size clusters with the cores of Cd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was…
In a previous Letter [Phys. Rev. Lett. 96, 123401 (2006)] we have shown by means of three-dimensional particle-in-cell simulations and a simple rigid-sphere model that nonlinear resonance absorption is the dominant collisionless absorption…
Spatially structured light fields applied to semiconductor quantum dots yield fundamentally different absorption spectra than homogeneous beams. In this paper, we theoretically discuss the resulting spectra for different light beams using a…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
The density matrix of the 2D system of spinless electrons confined to the lowest Landau level is expressed using both basis of states parametrized by electron locations and basis of states parametrized by hole locations. In this…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
Achieving and controlling strong light-matter interactions in many-body systems is of paramount importance both for fundamental understanding and potential applications. In this paper we demonstrate both experimentally and theoretically how…
The strong mixing of many-electron basis states in excited atoms and ions with open $f$ shells results in very large numbers of complex, chaotic eigenstates that cannot be computed to any degree of accuracy. Describing the processes which…
We discuss the basic properties of a recently proposed hybrid light-matter system of strongly interacting photons in an array of coupled cavities each doped with a single two level system. Using the non-linearity generated from the photon…
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT) minimum on the excited state potential…
The collective response of a system is profoundly shaped by the interaction dynamics between its constituent elements. In physics, tailoring these interactions can enable the observation of unusual phenomena that are otherwise inaccessible…
A model designed to mimic the implications of the collective optical response of molecular ensembles in optical cavities on molecular vibronic dynamics is investigated. Strong molecule-radiation field coupling is often reached when a large…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
The normal state conductivity of a system of interacting large polarons is calculated within the Random Phase approximation and some numerical results are presented. The behaviour of the optical absorption as a function of the charge…
Accurate photodissociation cross sections have been computed for transitions from the X $^1\Sigma^+$ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
The impact of atomic excited states is investigated via a detailed model of laser-cluster interactions, which is applied to rare gas clusters in intense femtosecond pulses in the extreme ultraviolet (XUV). This demonstrates the potential…