Related papers: Calculations of the Exciton Coupling Elements Betw…
The two-dimensional transition-metal dichalcogenides (2D TMDCs) are an intriguing platform for studying light-matter interactions because they combine the electronic properties of conventional semiconductors with the optical resonances…
Bilayer van der Waals (vdW) heterostructures such as MoS2/WS2 and MoSe2/WSe2 have attracted much attention recently, particularly because of their type II band alignments and the formation of interlayer exciton as the lowest-energy…
Two-dimensional (2D) transition metal dichalcogenides (TMDC) and their moir\'e interfaces have been demonstrated for correlated electron states, including Mott insulators and electron/hole crystals commensurate with moir\'e superlattices.…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…
Exciton problem is solved in the two-dimensional Dirac model with allowance for strong electron-hole attraction. The exciton binding energy is assumed smaller than but comparable to the band gap. The exciton wavefunction is found in the…
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and…
Core-excitation effects in the scattering of two-body halo nuclei have been investigated in previous works. In particular, these effects have been found to affect in a significant way the breakup cross sections of neutron-halo nuclei with a…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
Total cross sections for electron capture are calculated for collisions of fast protons and alpha-particles with atomic hydrogen. The distorted- wave impulse approximation is applied over the energy range 10-1500 keV/u. State-selective…
Exciton dissociation plays a crucial role in the performance of optoelectronic devices based on two-dimensional (2D) transition metal dichalcogenides (TMDs). In this work, we investigate the effect of an in-plane electric field on the…
Coherent energy exchange between plasmons and excitons is a phenomenon that arises in the strong coupling regime resulting in distinct hybrid states. The DNA-origami technique provides an ideal framework to custom-tune plasmon-exciton…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
It would be very useful to find a way of reducing excited-state effects in lattice QCD calculations of nucleon structure that has a low computational cost. We explore the use of hybrid interpolators, which contain a nontrivial gluonic…
Electron states in a quantum dot (QD) located near a 2D system of dipolar excitons are perturbed by fluctuations of the exciton density caused by the electron-exciton interaction. This results in the frequency changes of electron…
As a platform for optoelectronic devices based on exciton dynamics, monolayer transition metal dichalcogenides (TMDCs) are often placed near metal interfaces or inside planar cavities. While the radiative properties of point dipoles at…