Stochastic Resolution of Identity for Real-Time Second-Order Green's Function: Ionization Potential and Quasi-Particle Spectrum.

We develop a stochastic resolution of identity approach to the real-time second-order Green's function (real-time sRI-GF2) theory, extending our recent work for imaginary-time Matsubara Green's function [ Takeshita et al. J. Chem. Phys. 2019 , 151 , 044114 ]. The approach provides a framework to obtain the quasi-particle spectra across a wide range of frequencies and predicts ionization potentials and electron affinities. To assess the accuracy of the real-time sRI-GF2, we study a series of molecules and compare our results to experiments as well as to a many-body perturbation approach based on the GW approximation, where we find that the real-time sRI-GF2 is as accurate as self-consistent GW. The stochastic formulation reduces the formal computatinal scaling from O(Ne5) down to O(Ne3) where Ne is the number of electrons. This is illustrated for a chain of hydrogen dimers, where we observe a slightly lower than cubic scaling for systems containing up to Ne ≈ 1000 electrons

Monte Carlo techniques for real-time quantum dynamics

The stochastic-gauge representation is a method of mapping the equation of motion for the quantum mechanical density operator onto a set of equivalent stochastic differential equations. One of the stochastic variables is termed the "weight", and its magnitude is related to the importance of the stochastic trajectory. We investigate the use of Monte Carlo algorithms to improve the sampling of the weighted trajectories and thus reduce sampling error in a simulation of quantum dynamics. The method can be applied to calculations in real time, as well as imaginary time for which Monte Carlo algorithms are more-commonly used. The method is applicable when the weight is guaranteed to be real, and we demonstrate how to ensure this is the case. Examples are given for the anharmonic oscillator, where large improvements over stochastic sampling are observed.Comment: 28 pages, submitted to J. Comp. Phy

Lattice simulations of real-time quantum fields

We investigate lattice simulations of scalar and nonabelian gauge fields in Minkowski space-time. For SU(2) gauge-theory expectation values of link variables in 3+1 dimensions are constructed by a stochastic process in an additional (5th) ``Langevin-time''. A sufficiently small Langevin step size and the use of a tilted real-time contour leads to converging results in general. All fixed point solutions are shown to fulfil the infinite hierarchy of Dyson-Schwinger identities, however, they are not unique without further constraints. For the nonabelian gauge theory the thermal equilibrium fixed point is only approached at intermediate Langevin-times. It becomes more stable if the complex time path is deformed towards Euclidean space-time. We analyze this behavior further using the real-time evolution of a quantum anharmonic oscillator, which is alternatively solved by diagonalizing its Hamiltonian. Without further optimization stochastic quantization can give accurate descriptions if the real-time extend of the lattice is small on the scale of the inverse temperature.Comment: 36 pages, 15 figures, Late

Embedded Network Test-Bed for Validating Real-Time Control Algorithms to Ensure Optimal Time Domain Performance

The paper presents a Stateflow based network test-bed to validate real-time optimal control algorithms. Genetic Algorithm (GA) based time domain performance index minimization is attempted for tuning of PI controller to handle a balanced lag and delay type First Order Plus Time Delay (FOPTD) process over network. The tuning performance is validated on a real-time communication network with artificially simulated stochastic delay, packet loss and out-of order packets characterizing the network.Comment: 6 pages, 12 figure