Related papers: Multiplet Structures of Charged Fullerenes
Photodisintegration and radiative capture in the N2H, N3H, N3He, 2H2H, 2H3He, 2H4He, 3He3H, 4He3H, and 4He3He channels are studied on the basis of the corresponding two-cluster potential models. The astrophysical S factors at low energies…
Photodisintegration and radiative capture in the N2H, N3H, N3He, 2H2H, 2H3He, 2H4He, 3He3H, 4He3H, and 4He3He channels are studied on the basis of the corresponding two-cluster potential models. The astrophysical S factors at low energies…
We follow the evolution of Copper and Oxygen two-hole excitations, in optimally doped (Ca$_{x}$La$_{1-x}$)(Ba$_{1.75-x}$La$_{0.25+x} $)Cu$_{3}$O$_{y}$ for $x=0.1$ and $x=0.4$. The spectra have contributions from band states as well as a…
In order to numerically study electron correlation effects in multi-orbital systems, we propose a new type of discrete transformation for the exchange (Hund's coupling) and pair-hopping interactions to be used in the dynamical mean field…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
The wavefunction for indistinguishable fermions is anti-symmetric under particle exchange, which directly leads to the Pauli exclusion principle, and hence underlies the structure of atoms and the properties of almost all materials. In the…
The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with…
Motivated by the earlier experimental results and \textit{ab initio} studies on the electronic structure of layered ruthenates (Sr$_2$RuO$_4$ and Ca$_2$RuO$_4$) we introduce and investigate the multiband $d-p$ charge transfer model…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J.…
We present a detailed analysis of an eclipsing double-lined binary FX UMa based on TESS photometry and newly acquired spectroscopic observations. The radial velocities and atmospheric parameters for each component star are obtained from the…
The spectrum of virtual photons for nuclei of Pb-208 at big hadron collider energy is analysed. Cross-sections of inelastic Coulomb collisions accompanied with evaporation of one to four neutrons by one of the partners are calculated. By…
The emission spectral pattern of a charged exciton in a semiconductor quantum dot is composed of a quadruplet of linearly polarized lines in the presence of a magnetic field oriented perpendicularly to the direction of the photon momentum.…
We present bulk and neutron scattering measurements performed on the isotopically enriched $^{154}\mathrm{Sm_2Ti_2O_7}$ and $^{154}\mathrm{Sm_2Sn_2O_7}$ samples. Both compounds display sharp heat capacity anomalies, at 350 mK and 440 mK,…
We studied the real space structure of states in twisted bilayer graphene at the `magic angle' $\theta = 1.08^\circ$. The flat bands close to charge neutrality are composed of a mix of `ring' and `center' orbitals around the AA stacking…
Blends of polymer and C$_{60}$-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active layers. The character of the heterojunction is determinant,…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
Collinear configurations of the helium-like atomic systems, relevant, e.g., for the quasifree mechanism of the double photoionization of helium, are studied, parameterized by the single scalar parameter $-1\leq \lambda\leq1$ ("collinear…