Related papers: Empirical LCAO parameters for $\pi$ molecular orbi…

Synthesis routes of novel piperidine-containing diacetylene are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. The…

The derivation of effective spin models describing the low energy magnetic properties of undoped CuO_2-planes is reinvestigated. Our study aims at a quantitative determination of the parameters of effective spin models from those of a…

In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…

Coupled phase-oscillators are important models related to synchronization. Recently, Ott-Antonsen(OA) ansatz is developed and used to get low-dimensional collective behaviors in coupled oscillator systems. In this paper, we develop a simple…

In this paper, a new parametrization of the relative motion between two satellites orbiting a central body is presented. The parametrization is based on the nodal elements: a set of angles describing the orbit geometry with respect to the…

We discuss the construction of the two-flavour axion-pion effective Lagrangian at the next-to-leading order (NLO) in chiral perturbation theory and present, as a phenomenological application, the calculation of the decay rate of a GeV-scale…

Preliminary results of the strong interaction shift and width in pionic hydrogen ($\pi H$) using an X-ray spectrometer with spherically bent crystals and CCDs as X-ray detector are presented. In the experiment at the Paul Scherrer Institute…

We report a lattice QCD determination of the $\pi\gamma \to \pi\pi$ transition amplitude for the $P$-wave, $I=1$ two-pion final state, as a function of the photon virtuality and $\pi\pi$ invariant mass. The calculation was performed with…

The Stark resonance parameters for the $3a_{1}$ molecular orbital of H$_{2}$O are computed by solving a system of partial differential equations in spherical polar coordinates. The starting point of the calculation is the quantum potential…

We have implemented the generalized Bloch theorem based on first-principles calculations using a linear combination of pseudo-atomic orbitals (LCPAO) as the basis sets. In order to test our implementation in a code, we examined three…

The $I=1$ $p$-wave and $I=2$ $s$-wave elastic $\pi$-$\pi$ scattering amplitudes are calculated from a first-principles lattice QCD simulation using a single ensemble of gauge field configurations with $N_{\mathrm{f}} = 2+1$ dynamical…

Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H atoms in these hydrocarbons using…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of…

We compute by means of post-Newtonian (PN) methods the innermost stable circular orbit (ISCO) of arbitrary-mass (in particular, comparable-mass) compact binaries. Two methods are used with equivalent results: dynamical perturbation of the…

The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…

We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent…

We perform for the first time a direct calculation of on-shell $K\to\pi\pi$ hadronic matrix elements of chromomagnetic operators (CMO) in the Standard Model and beyond. To his end, we use the successful Dual QCD (DQCD) approach in which we…

The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…

A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…