Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei

Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energy is responsible for a wide variety of isotope effects of interest in fields ranging from chemistry to climatology. It also furnishes the second moment of the nuclear momentum distribution, which contains subtle information about the chemical environment and has recently become accessible to deep inelastic neutron scattering experiments. Here we show how, by combining imaginary time path integral dynamics with a carefully designed generalized Langevin equation, it is possible to dramatically reduce the expense of computing the quantum kinetic energy. We also introduce a transient anisotropic Gaussian approximation to the nuclear momentum distribution which can be calculated with negligible additional effort. As an example, we evaluate the structural properties, the quantum kinetic energy, and the nuclear momentum distribution for a first-principles simulation of liquid water

Transition to ballistic regime for heat transport in helium II

The size-dependent and flux-dependent effective thermal conductivity of narrow capillaries filled with superfluid helium is analyzed from a thermodynamic continuum perspective. The classical Landau evaluation of the effective thermal conductivity of quiescent superfluid, or the Gorter-Mellinck regime of turbulent superfluids, are extended to describe the transition to ballistic regime in narrow channels wherein the radius $R$ is comparable to (or smaller than) the phonon mean-free path $\ell$ in superfluid helium. To do so we start from an extended equation for the heat flux incorporating non-local terms, and take into consideration a heat slip flow along the walls of the tube. This leads from an effective thermal conductivity proportional to $R^2$ (Landau regime) to another one proportional to $R\ell$ (ballistic regime). We consider two kinds of flows: along cylindrical pipes and along two infinite parallel plates.Comment: 16 page

Generation of pure spin currents by superconducting proximity effect in quantum dots

We investigate electronic transport in a three-terminal hybrid system, composed by an interacting quantum dot tunnel coupled to one superconducting, one ferromagnetic, and one normal lead. Despite the tendency of the charging energy to suppress the superconducting proximity effect when the quantum dot is in equilibrium, the non-equilibrium proximity effect can give rise to a large Andreev current. The presence of the ferromagnet can lead to a finite spin accumulation on the dot. We find that the interplay of the Andreev current and spin accumulation can generate a pure spin current, with no associated charge transport, in the normal lead. This situation is realised by tuning the quantum-dot spectrum by means of a gate voltage.Comment: 6 pages, 5 figure