Modelling a Bistable System Strongly Coupled to a Debye Bath: A Quasiclassical Approach Based on the Generalised Langevin Equation

Bistable systems present two degenerate metastable configurations separated by an energy barrier. Thermal or quantum fluctuations can promote the transition between the configurations at a rate which depends on the dynamical properties of the local environment (i.e., a thermal bath). In the case of classical systems, strong system-bath interaction has been successfully modelled by the Generalised Langevin Equation (GLE) formalism. Here we show that the efficient GLE algorithm introduced in Phys. Rev. B 89, 134303 (2014) can be extended to include some crucial aspects of the quantum fluctuations. In particular, the expected isotopic effect is observed along with the convergence of the quantum and classical transition rates in the strong coupling limit. Saturation of the transition rates at low temperature is also retrieved, in qualitative, yet not quantitative, agreement with the analytic predictions. The discrepancies in the tunnelling regime are due to an incorrect sampling close to the barrier top. The domain of applicability of the quasiclassical GLE is also discussed.Comment: 21 pages, 5 figures. Presented at the NESC16 conference: Advances in theory and simulation of non-equilibrium system

Curved Noncommutative Tori as Leibniz Quantum Compact Metric Spaces

We prove that curved noncommutative tori, introduced by Dabrowski and Sitarz, are Leibniz quantum compact metric spaces and that they form a continuous family over the group of invertible matrices with entries in the commutant of the quantum tori in the regular representation, when this group is endowed with a natural length function.Comment: 16 Pages, v3: accepted in Journal of Math. Physic

On the Regularity of Optimal Transportation Potentials on Round Spheres

In this paper the regularity of optimal transportation potentials defined on round spheres is investigated. Specifically, this research generalises the calculations done by Loeper, where he showed that the strong (A3) condition of Trudinger and Wang is satisfied on the round sphere, when the cost-function is the geodesic distance squared. In order to generalise Loeper's calculation to a broader class of cost-functions, the (A3) condition is reformulated via a stereographic projection that maps charts of the sphere into Euclidean space. This reformulation subsequently allows one to verify the (A3) condition for any case where the cost-fuction of the associated optimal transportation problem can be expressed as a function of the geodesic distance between points on a round sphere. With this, several examples of such cost-functions are then analysed to see whether or not they satisfy this (A3) condition.Comment: 24 pages, 4 figure

Optimal Energy Dissipation in Sliding Friction Simulations

Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing formulation, we implement a fully microscopic dissipation approach which, based on a parameter-free, non-Markovian, stochastic dynamics, absorbs Joule heat equivalently to a semi-infinite solid and harmonic substrate. As a test case, we investigate the stick-slip friction of a slider over a two-dimensional Lennard-Jones solid, comparing our virtually exact frictional results with approximate ones from commonly adopted dissipation schemes. Remarkably, the exact results can be closely reproduced by a standard Langevin dissipation scheme, once its parameters are determined according to a general and self-standing variational procedure

Fr\'echet frames, general definition and expansions

We define an {\it $(X_1,\Theta, X_2)$-frame} with Banach spaces $X_2\subseteq X_1$, $|\cdot|_1 \leq |\cdot|_2$, and a $BK$-space (\Theta, \snorm[\cdot]). Then by the use of decreasing sequences of Banach spaces ${X_s}_{s=0}^\infty$ and of sequence spaces ${\Theta_s}_{s=0}^\infty$, we define a general Fr\' echet frame on the Fr\' echet space $X_F=\bigcap_{s=0}^\infty X_s$. We give frame expansions of elements of $X_F$ and its dual $X_F^*$, as well of some of the generating spaces of $X_F$ with convergence in appropriate norms. Moreover, we give necessary and sufficient conditions for a general pre-Fr\' echet frame to be a general Fr\' echet frame, as well as for the complementedness of the range of the analysis operator $U:X_F\to\Theta_F$.Comment: A new section is added and a minor revision is don

Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic in the supercell size, and b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but re-aligning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in less than about 200 atom supercells with no corrections, continuing to consider levels into the theoretical conduction band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.Comment: 11 pages, 3 figures (6 figure files). Accepted for Phys Rev

Conservation and entanglement of Hermite-Gaussian modes in parametric down-conversion

We show that the transfer of the angular spectrum of the pump beam to the two-photon state in spontaneous parametric down-conversion enables the generation of entangled Hermite-Gaussian modes. We derive an analytical expression for the two-photon state in terms of these modes and show that there are restrictions on both the parity and order of the down-converted Hermite-Gaussian fields. Using these results, we show that the two-photon state is indeed entangled in Hermite-Gaussian modes. We propose experimental methods of creating maximally-entangled Bell states and non-maximally entangled pure states of first order Hermite-Gaussian modes.Comment: 9 pages, 4 figures. Corrections made as per referee comments, references updated. Submitted PR

Approximate analytical description of the nonaffine response of amorphous solids

An approximation scheme for model disordered solids is proposed that leads to the fully analytical evaluation of the elastic constants under explicit account of the inhomogeneity (nonaffinity) of the atomic displacements. The theory is in quantitative agreement with simulations for central-force systems and predicts the vanishing of the shear modulus at the isostatic point with the linear law {\mu} ~ (z - 2d), where z is the coordination number. The vanishing of rigidity at the isostatic point is shown to be a consequence of the canceling out of positive affine and negative nonaffine terms