Importance sampling large deviations in nonequilibrium steady states. I

Large deviation functions contain information on the stability and response of systems driven into nonequilibrium steady states, and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult, because by construction they depend on exponentially rare events. In this first paper of a series, we evaluate different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We illustrate some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.Comment: Published in JC

Possible Topological Superconducting Phases of MoS2_{2}

Molybdenum disulphide (MoS$_2$) has attracted much interest in recent years due to its potential applications in a new generation of electronic devices. Recently, it was shown that thin films of MoS$_2$ can become superconducting with a highest $T_{c}$ of 10K when the material is heavily gated to the conducting regime. In this work, using the group theoretical approach, we determine the possible pairing symmetries of heavily gated MoS$_2$. Depending on the electron-electron interactions, the material can support an exotic spin-singlet $p +ip$-wave-like, an exotic spin-triplet s-wave-like and an conventional spin-triplet $p$-wave pairing phases. Importantly, the exotic spin-singlet $p+ip$-wave phase is a topological superconducting phase which breaks time-reversal symmetry spontaneously and possesses chiral Majorana edge states.Comment: 5 pages, 4 figures. References added. Comments are welcom

Embedding theory for excited states with inclusion of self-consistent environment screening

We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment into highly accurate electronic structure calculation of the localized system by means of an effective interaction between the electrons, which contains only screening processes occurring in the environment. For the common case of a localized system which constitutes an inhomogeneity in an otherwise homogeneous system, such as a defect in a crystal, we show how matrix elements of the environment-screened interaction can be calculated from density-functional calculations of the homogeneous system only. We apply our embedding theory to the calculation of excitation energies in crystalline ethylene

Photon Emission Rate Engineering using Graphene Nanodisc Cavities

In this work, we present a systematic study of the plasmon modes in a system of vertically stacked pair of graphene discs. Quasistatic approximation is used to model the eigenmodes of the system. Eigen-response theory is employed to explain the spatial dependence of the coupling between the plasmon modes and a quantum emitter. These results show a good match between the semi-analytical calculation and full-wave simulations. Secondly, we have shown that it is possible to engineer the decay rates of a quantum emitter placed inside and near this cavity, using Fermi level tuning, via gate voltages and variation of emitter location and polarization. We highlighted that by coupling to the bright plasmon mode, the radiative efficiency of the emitter can be enhanced compared to the single graphene disc case, whereas the dark plasmon mode suppresses the radiative efficiency

Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics

We describe a framework to significantly reduce the computational effort to evaluate large deviation functions of time integrated observables within nonequilibrium steady states. We do this by incorporating an auxiliary dynamics into trajectory based Monte Carlo calculations, through a transformation of the system's propagator using an approximate guiding function. This procedure importance samples the trajectories that most contribute to the large deviation function, mitigating the exponentially complexity of such calculations. We illustrate the method by studying driven diffusions and interacting lattice models in one and two dimensions. Our work offers an avenue to calculate large deviation functions for high dimensional systems driven far from equilibrium.Comment: Accepted in Physical Review Letters (2018). v1: Main document: 5 pages, 3 figures. Supplementary information: 5 pages, 3 figures. v2: Main document: 5 pages, 3 figures. Supplementary information: 6 pages, 3 figures. Fixed some typos and notational inconsistencies. Expanded continuum tilted operator derivation in supplementary sectio

Negative Optical Torque

Maxwell noted that light carries angular momentum, and as such it can exert torques on material objects. This was subsequently proved by Beth in 1936. Applications of these opto-mechanical effects were limited initially due to their smallness in magnitude, but later enabled by the invention of laser. Novel and practical approaches for harvesting light for particle rotation have been demonstrated, where the structure is subjected to a positive optical torque along a certain axis21 if the incident angular momentum has a positive projection on the same axis. We report here a counter-intuitive phenomenon of negative optical torque, meaning that incoming photons carrying angular momentum rotate an object in the opposite sense. Surprisingly this can be realized quite straightforwardly in simple planar structures. Field retardation is a necessary condition. The optimal conditions are explored and explained.Comment: 15 pages, 3 figure

Anomalous Light Scattering by Topological PT{\mathcal{PT}}-symmetric Particle Arrays

Robust topological edge modes may evolve into complex-frequency modes when a physical system becomes non-Hermitian. We show that, while having negligible forward optical extinction cross section, a conjugate pair of such complex topological edge modes in a non-Hermitian $\mathcal{PT}$-symmetric system can give rise to an anomalous sideway scattering when they are simultaneously excited by a plane wave. We propose a realization of such scattering state in a linear array of subwavelength resonators coated with gain media. The prediction is based on an analytical two-band model and verified by rigorous numerical simulation using multiple-multipole scattering theory. The result suggests an extreme situation where leakage of classical information is unnoticeable to the transmitter and the receiver when such a $\mathcal{PT}$-symmetric unit is inserted into the communication channel.Comment: 16 pages, 8 figure

Transformation Optics scheme for two-dimensional materials

Two dimensional optical materials, such as graphene can be characterized by a surface conductivity. So far, the transformation optics schemes have focused on three dimensional properties such as permittivity $\epsilon$ and permeability $\mu$. In this paper, we use a scheme for transforming surface currents to highlight that the surface conductivity transforms in a way different from $\epsilon$ and $\mu$. We use this surface conductivity transformation to demonstrate an example problem of reducing scattering of plasmon mode from sharp protrusions in graphene