Related papers: The MCAS Way
The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics on the canonical example of…
We have studied the quantum oscillations of the conductance for arrays of connected mesoscopic metallic rings, in the presence of an external magnetic field. Several geometries have been considered: a linear array of rings connected with…
Astrochemistry lies at the nexus of astronomy, chemistry, and molecular physics. On the basis of precise laboratory data, a rich collection of more than 200 familiar and exotic molecules have been identified in the interstellar medium, the…
Periodic orbit quantization requires an analytic continuation of non-convergent semiclassical trace formulae. We propose two different methods for semiclassical quantization. The first method is based upon the harmonic inversion of…
Isolated dielectric spheres support resonant electromagnetic modes which are analogous to electronic orbitals and, like their electronic counterparts, can form bonding or anti-bonding interactions between neighbouring spheres. By…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
The study continues the previous development [MATCH, 72 (2014) 39-73] of the perturbative approach to relative stabilities of pi-electron systems of conjugated hydrocarbons modeled as sets of weakly-interacting initially-double (C=C) bonds.…
For a mixture of alkali-earth atomic gas in the long-lived excited state ${}^3P_0$ and ground state ${}^1S_0$, in addition to nuclear spin, another "orbital" index is introduced to distinguish these two internal states. In this letter we…
In this article, we theoretically study, in an atomic-optomechanical system, quantum correlations shared between three modes, namely mechanical mode, optical mode and atomic mode. We firstly investigate the combined effect of the variation…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
The energy levels of hydrogen-like atoms are obtained from the phase-space quantization, one of the pillars of the old quantum theory, by three different methods - (i) direct integration, (ii) Sommerfeld's original method, and (iii) complex…
Account of an intrinsic spin-orbit coupling in the valence bands of common semiconductors yields the scalar spin-orbit-rotation term in the effective-mass Hamiltonian of the conduction-band electron. This result is obtained within the…
According to the correspondence principle, classical mechanics and quantum mechanics agree in the semiclassical limit, although presently it has become more and more clear how intriguing would be to try to fix a boundary between them. Here…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
In this article we discuss and compare different ways to engineer an interface between ultracold atoms and micro- and nanomechanical oscillators. We start by analyzing a direct mechanical coupling of a single atom or ion to a mechanical…