Related papers: Calculations of the Exciton Coupling Elements Betw…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, the excitation energies and lifetimes for the lowest 200 states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semiempirical analogue, namely for TD density-functional…
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…
We determine the zero temeperature phase diagram of excitons in the symmetric transition-metal dichalcogenide tri-layer heterosctructure WSe2/MoSe2/WSe2. First principle calculations reveal two distinct types of interlayer excitonic states,…
The quantum-dynamical mechanism of photoinduced subpicosecond exciton dissociation and the concomitant formation of a charge-separated state at a TFB:F8BT polymer heterojunction is elucidated. The analysis is based upon a two-state vibronic…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
We introduce a microscopic approach for calculating the excitation energies of systems formed during heavy-ion collisions. The method is based on time-dependent Hartree-Fock (TDHF) theory and allows the study of the excitation energy as a…
We calculate the $\theta$ dependence in a cousin of QCD, where the vacuum structure can be analyzed exactly. The theory is $\mathcal{N}=2$ $SU(2)$ gauge theory with $N_F=0,1,2,3$ flavors of fundamentals, explicitly broken to $\mathcal{N}=1$…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
We theoretically investigated the coupling between the exciton internal and center-of-mass motions in monolayer transition metal dichalcogenides subjected to a periodic electrostatic potential. The coupling leads to the emergence of…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
We investigate strongly asymmetric self-assembled nanostructures with one of dimensions reaching hundreds of nanometers. Close to the nanowire-like type of confinement, such objects are sometimes assigned as one-dimensional in nature. Here,…
Magnetic dipole (M1) excitations build not only a fundamental mode of nucleonic transitions, but they are also relevant for nuclear astrophysics applications. We have established a theory framework for description of M1 transitions based on…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeling of ESA is indeed often required to…
We discuss the known construction of two interacting superconducting circuits, based on Josephson junctions, that can be precisely engineered and easily controlled. In particular, we use the parametric excitation of two circuits, realized…
In this study, two different simple and intuitive semiempirical schemes for computing approximate non-adiabatic coupling vectors (NACVs) between the ground and excited electronic states are presented. The first approximation makes use of…
Monolayer transition metal dichalcogenides (1L-TMDs) have tremendous potential as atomically thin, direct bandgap semiconductors that can be used as convenient building blocks for quantum photonic devices. However, the short exciton…
The distance-resolved effective interaction potential between two parallel DNA molecules is calculated by computer simulations with explicit tetravalent counterions and monovalent salt. Adding counterions first yields an attractive minimum…