Related papers: Empirical LCAO parameters for $\pi$ molecular orbi…
The linear combination of atomic orbitals (LCAO) method uses a small basis set in exchange for expensive matrix element calculations. The most efficient approximation for the matrix element calculations is the two-center approximation (2CA)…
Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the Effective One Body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…
Background: The Po, Pb, Hg, and Pt region is known for the presence of coexisting structures that correspond to different particle-hole configurations in the Shell Model language or equivalently to nuclear shapes with different deformation.…
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…
Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
We employ a variational basis with a number of $\bar{q}q$ and $\pi\pi$ lattice interpolating fields with quantum numbers of the $\rho$ resonance to extract the discrete energy spectrum in a finite volume. In the elastic region, this…
Using non relativistic effective Lagrangian techniques, we analyze the hadronic decay of the pi+pi- atom and the strong energy-level shift of pionic hydrogen in the ground state. We derive general formulae for the width and level shift,…
Nuclear Magnetic Resonance (NMR) is one of the most powerful experimental techniques to characterize the structure of molecules and confined liquids. Nevertheless, the complexity of the systems under investigation usually requires…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
We look for predictive flavour patterns of the effective Majorana neutrino mass matrix that are compatible with current neutrino oscillation data. Our search is based on the assumption that the neutrino mass matrix contains equal elements…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
As part of the first high resolution far-IR spectral survey of the Orion KL region (Lerate et al. 2006), we observed 20 CO emission lines with Jup=16 to Jup=39 (upper levels from approx 752 K to 4294 K above the ground state). Observations…
We perform a dispersive analysis of the $\omega\pi$ electromagnetic transition form factor, using as input the discontinuity provided by unitarity below the $\omega\pi$ threshold and including for the first time experimental data on the…
A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries.…
Drug discovery remains time-consuming, labor-intensive, and expensive, often requiring years and substantial investment per drug candidate. Predicting compound-protein interactions (CPIs) is a critical component in this process, enabling…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…