相关论文: Excited states of linear polyenes
We investigate the effect of static electron-phonon coupling, on real-time dynamics of spin and charge transport in $\pi$-conjugated polyene chains. The polyene chain is modeled by the Pariser-Parr-Pople Hamiltonian with dimerized…
Ground state properties and excited states of ladder-type paraphenylene oligomers are calculated applying semiempirical methods for up to eleven phenylene rings. The results are in qualitative agreement with experimental data. A new scheme…
Excited states of Bose--Einstein condensates are considered in the semi-classical (Thomas-Fermi) limit of the Gross--Pitaevskii equation with repulsive inter-atomic interactions and a harmonic potential. The relative dynamics of dark…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various…
Excitation functions of elastic and inelastic 7Be+p scattering were measured in the energy range between 1.6 and 2.8 MeV in the c.m. An R-matrix analysis of the excitation functions provides strong evidence for new positive parity states in…
We employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we focus on leucoemeraldine, emeraldine, and…
We have studied the exciton states in two coupled conjugated polymer chains which are modeled individually by the Su-Schrieffer-Heeger Hamiltonian and coupled by an interchain electron-transfer term. Both the intra- and inter-chain long…
We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are…
The collective excitations of solids are classified as longitudinal and transverse depending on their relative polarization and propagation direction. This seemingly formal classification results in surprisingly distinct types of…
The swift excitation of the transparent dielectrics by intense short laser pulse produces ultra-fast re-structuring of the electronic landscape generating a wealth of material states continuously changing in space and in time in accord with…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
The properties of large bipolarons in two and three dimensions are investigated by averaging over the relative wavefunction of the two electrons and using the Lee-Low-Pines-Huybrechts variational method. We obtain the ground-state (GS) and…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, finite lifetime of the hole state, and solid-state effects. Here, for the first time, we set up…
Excited states of the hydrogen molecule subject to a homogeneous magnetic field are investigated for the parallel configuration in the complete regime of field strengths B=0-100a.u.. Up to seven excitations are studied for gerade as well as…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
The long-range interaction of excited neutral atoms has a number of interesting and surprising properties, such as the prevalence of long-range, oscillatory tails, and the emergence of numerically large can der Waals C_6 coefficients.…
Covalently linked acene dimers are of interest as candidates for intramolecular singlet fission. We report many-electron calculations of the energies and wavefunctions of the optical singlets, the lowest triplet exciton and the…
Inspired by the recent experimental observation of strongly coupled polaritons in a Moir\'e heterobilayer, we study a model of dipole-interacting excitons localized on sites of a lattice and coupled to planar cavity photons. We calculate…