Related papers: The MCAS Way
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Semigroup algebras admit certain `coherent' deformations which, in the special case of a path algebra, may associate a periodic function to an evolving path; for a particle moving freely on a straight line after an initial impulse, the wave…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
Inter-orbital coupling refers to the possibility of exciting orbital states by otherwise orthogonal non-interacting modes, a forbidden process in photonic lattices due to an intrinsic propagation constant detuning. In this work, using a…
Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…
As an elementary particle the electron carries spin \hbar/2 and charge e. When binding to the atomic nucleus it also acquires an angular momentum quantum number corresponding to the quantized atomic orbital it occupies (e.g., s, p or d).…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
A multi-channel algebraic scattering theory, to find solutions of coupled-channel scattering problems with interactions determined by collective models, has been structured to ensure that the Pauli principle is not violated. Positive…
The effect of orbital magnetism on the chemical bonding of lateral, two-dimensional artificial molecules is studied in the case of a 2e double quantum dot (artificial molecular hydrogen). It is found that a perpendicular magnetic field…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
Cross sections from low-energy neutron-nucleus scattering have been evaluated using a coupled channel theory of scattering. Both a coordinate-space and a momentum-space formalism of that coupled-channel theory are considered.A simple…
A simple model coupling a one-dimensional beam particle to a one-dimensional harmonic oscillator is used to explore complementarity and entanglement. This model, well-known in the inelastic scattering literature, is presented under three…
The chemical bond is a central organizing concept in chemistry, yet it is absent from the molecular Hamiltonian and no "bond operator" exists. Bonding is therefore not a primitive physical entity but a derived descriptor emerging from the…
We consider $N_a$ three-level atoms (or systems) interacting with a one-mode electromagnetic field in the dipolar and rotating wave approximations. The order of the quantum phase transitions is determined explicitly for each of the…
Bloch oscillations (BOs), i.e. the oscillatory motion of a quantum particle in a periodic potential, are one of the most striking effects of coherent quantum transport in the matter. In the semiclassical picture, it is well known that BOs…
Optical control of polyatomic molecules promises new opportunities in precision metrology, fundamental chemistry, quantum information, and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling…
An unconventional superconductor is distinguished with two types of gap functions: unitary and non-unitary. This core subject has been concentrated on purely spin-triplet or singlet-triplet mixed superconductors. However, the generalization…
A symmetry-based approach for describing shape-coexistence, is presented in the framework of the interacting boson model of nuclei. It involves a construction of a number-conserving Hamiltonian which preserves the dynamical symmetry of…