Related papers: Effect of quantum nuclear motion on hydrogen bondi…
Quantum transport in a one-dimensional (1D) quasiperiodic lattice with mobility edges is explored. We first investigate the adiabatic pumping between left and right edge modes by resorting to two edge-bulk-edge channels and demonstrate that…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
Double parton correlations, having effects on the double parton scattering processes occurring in high-energy hadron-hadron collisions, for example at the LHC, are studied in the valence quark region, within constituent quark models. In…
Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we use ab initio path integral molecular dynamics to determine…
Based on the recent experimental observations of the dominance of tensor interaction in the ~250-600~MeV/c momentum range of nucleons in nuclei, the existence of two new properties for high-momentum distribution of nucleons in asymmetric…
Rydberg-atom ensembles are switched from a weakly- into a strongly-interacting regime via adiabatic transformation of the atoms from an approximately non-polar into a highly dipolar quantum state. The resultant electric dipole-dipole forces…
We derive large-amplitude collective equations of motion from the variational principle for the time-dependent Schroedinger equation. These equations reduce to the well-known diabatic formulas for vibrational frequencies in the small…
The laws of quantum mechanics are often tested against the behaviour of the lightest element in the periodic table, hydrogen. One of the most striking properties of molecular hydrogen is the coupling between molecular rotational properties…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
The quadrupole collective Hamiltonian, based on relativistic energy density functionals, is extended to include a pairing collective coordinate. In addition to quadrupole shape vibrations and rotations, the model describes pairing…
The present work reports the use of nuclear transparency effect of protons in proton and deuteron carbon interactions at 4.2 A GeV/c to get information about the states of nuclear matter. The half angle technique is used to extract the…
We consider several variants of SU(3) partial dynamical symmetry in relation to quadrupole shapes in nuclei. Explicit construction of Hamiltonians with such property is presented in the framework of the interacting boson model (IBM),…
We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…
By considering a nanoscale Aharonov-Bohm (AB) interferometer containing a parrallel-coupled double dot coupled to the source and drain electrodes, we investigate the AB phase oscillations of transport current via the bonding and antibonding…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Isotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dynamics of matter. Yet, the impact of nuclear quantum effects…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics…
The momentum distribution of relative motion between two nucleons gives information on the correlation in nuclei. The momentum distribution is calculated for both $^{6}$He and $^6$Li which are described in a three-body model of…