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Transport properties of dense liquid helium under the conditions of planets core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory. The self-diffusion is largely higher and the shear viscosity is notably lower predicted with the quantum mechanical description of the nuclear motion compared with the description by Newton equation. The results show that nuclear quantum effects (NQEs), which depends on the temperature and density of the matter via the thermal de Broglie wavelength and the ionization of electrons, are essential for the transport properties of dense liquid helium at certain astrophysical conditions. The Stokes-Einstein relation between diffusion and viscosity in strongly coupled regime is also examined to display the influences of NQEs.
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the electronic gro
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these deve
The cavity method is a well established technique for solving classical spin models on sparse random graphs (mean-field models with finite connectivity). Laumann et al. [arXiv:0706.4391] proposed recently an extension of this method to quantum spin-1
Trapped Bosons exhibit fundamental physical phenomena and are potentially useful for quantum technologies. We present a method for simulating Bosons using path integral molecular dynamics. A main challenge for simulations is including all permutation
We develop and test a computational framework to study heat exchange in interacting, nonequilibrium open quantum systems. Our iterative full counting statistics path integral (iFCSPI) approach extends a previously well-established influence functiona