Related papers: The relationship between structure and excited-sta…
A model for determining the hyperfine structure of the excited electronic states of diatomic bialkali heteronuclear molecules is formulated from the atomic hyperfine interactions, and is applied to the case of bosonic $^{39}$KCs and…
Model Hamiltonians offer a cost-effective way to capture the key physics of large $\pi$-conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian with pair Coupled Cluster Doubles (pCCD)-based methods to…
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
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…
By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained…
We theoretically investigate equal-mass spin-balanced two-component Fermi gases in which pairs of atoms with opposite spins interact via a short-range isotropic model potential. We probe the distinction between two-dimensional and…
The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
Bottomonium S-wave states were studied using lattice NRQCD. Masses of ground and excited states were calculated using multiexponential fitting to a set of correlation functions constructed using both local and wavefunction-smeared…
The dependence of the energies and orbital structure of local states in the CuO monolayer on intra- and interatomic Coulomb interactions on copper and oxygen orbitals is studied. The electronic system is described within the eight-band p-d…
Increasing the energy density in electric double layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with…
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon…
We have measured and analyzed the hyperfine structure of two lines, one at 583nm and one at 401nm, of the only stable fermionic isotope of atomic erbium as well as determined its isotope shift relative to the four most-abundant bosonic…
We report the tip-induced generation and scanning probe characterization of a singlet diradicaloid, consisting of two phenalenyl units connected by an sp-hybridized C$_{4}$ chain, on an ultrathin insulating NaCl surface. The bond-order…
We study the effects of higher-order electronic correlations in the systems with particle-hole excited states using a relativistic hybrid method that combines configuration interaction and linearized coupled-cluster approaches. We find the…
We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…
The adsorption of gas molecules (CO, NH$_3$, CO$_2$ ) on Polyaniline Emeraldine salt has been performed to study gas sensing. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations have been…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
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…