Related papers: Molecular electronic structure in one-dimensional …
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
One-dimensional (1D) quantum wires provide a versatile platform for studying strong electron-electron interactions and collective excitations under confinement. Coulomb drag between 1D systems offers a powerful probe of Tomonaga-Luttinger…
We study polar molecule scattering in quasi-one-dimensional geometries. Elastic and reactive collision rates are computed as a function of collision energy and electric dipole moment for different confinement strengths. The numerical…
We review some recent progresses in study of the 1D strongly correlated electron systems of long range hopping and exchange. The systems are completely integrable, with infinite number of constants of motions. The results of the physical…
We investigate an exactly solvable model for directional transport in 1D. The structured system, which has strong elastic interactions in its parts, explicitly demonstrates the role of volume exclusion in producing directional transport. We…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
In theory, there exist two extreme forms of substances: pure form and single-molecule mixture form. Single-molecule mixture form contains a mixture of molecules that have molecularly different structures. This elusive form has not yet been…
The transport properties of disordered systems are known to depend critically on dimensionality. We study the diffusion coefficient of a quantum particle confined to a lattice on the surface of a tube, where it scales between the 1D and 2D…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
We study in the framework of a constituent quark model the possible contributions of molecular structures to the XYZ charmonium like states. We analyze simultaneously the $c\bar{c}$ structures and the possible molecular components in a…
We studied one-dimensional systems formed by $N$ identical particles confined in a harmonic trap and subject to an inverse power law interaction potential $\sim|x|^{-d}$. The correlation properties of a Wigner molecule with the lowest…
We consider a one-dimensional model allowing analytical derivation of the effective interactions between two charged colloids. We evaluate exactly the partition function for an electroneutral salt-free suspension with dielectric jumps at…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
We study the capacitance spectra of artificial molecules consisting of two and three coupled quantum dots from an extended Hubbard Hamiltonian model that takes into account quantum confinement, intra- and inter-dot Coulomb interaction and…