The accuracy of quantum dynamics simulation is usually measured by the error of the unitary evolution operator in the operator norm, which in turn depends on certain norm of the Hamiltonian. For unbounded operators, after suitable discretization, the norm of the Hamiltonian can be very large, which significantly increases the simulation cost. However, the operator norm measures the worst-case error of the quantum simulation, while practical simulation concerns the error with respect to a given initial vector at hand. We demonstrate that under suitable assumptions of the Hamiltonian and the initial vector, if the error is measured in terms of the vector norm, the computational cost may not increase at all as the norm of the Hamiltonian increases using Trotter type methods. In this sense, our result outperforms all previous error bounds in the quantum simulation literature. Our result extends that of [Jahnke, Lubich, BIT Numer. Math. 2000] to the time-dependent setting. We also clarify the existence and the importance of commutator scalings of Trotter and generalized Trotter methods for time-dependent Hamiltonian simulations.
In this paper, we revisit an interaction problem of two homogeneous Cucker-Smale (in short C-S) ensembles with attractive-repulsive couplings, possibly under the effect of Rayleigh friction, and study three sufficient frameworks leading to bi-cluster flocking in which two sub-ensembles evolve to two-clusters departing from each other. In previous literature, the interaction problem has been studied in the context of attractive couplings. In our interaction problem, inter-ensemble and intra-ensemble couplings are assumed to be repulsive and attractive respectively. When the Rayleigh frictional forces are turned on, we show that the total kinetic energy is uniformly bounded so that spatially mixed initial configurations evolve toward the bi-cluster configuration asymptotically fast under some suitable conditions on system parameters, communication weight functions and initial configurations. In contrast, when Rayleigh frictional forces are turned off, the flocking analysis is more delicate mainly due to the possibility of an exponential growth of the kinetic energy. In this case, we employ two mutually disjoint frameworks with constant inter-ensemble communication function and exponentially localized inter-ensemble communication functions respectively, and prove the bi-clustering phenomenon in both cases. This work extends the previous work on the interaction problem of C-S ensembles. We also conduct several numerical experiments and compare them with our theoretical results.
The Ehrenfest dynamics, representing a quantum-classical mean-field type coupling, is a widely used approximation in quantum molecular dynamics. In this paper, we propose a timesplitting method for an Ehrenfest dynamics, in the form of a nonlinearly coupled Schrödinger-Liouville system. We prove that our splitting scheme is stable uniformly with respect to the semiclassical parameter, and, moreover, that it preserves a discrete semiclassical limit. Thus one can accurately compute physical observables using time steps induced only by the classical Liouville equation, i.e., independent of the small semiclassical parameter -in addition to classical mesh sizes for the Liouville equation. Numerical examples illustrate the validity of our meshing strategy.
The generalized Langevin equation (GLE) is a stochastic integro-differential equation that has been used to describe the movement of microparticles with sub-diffusion phenomenon. It has been proved that with fractional Gaussian noise (fGn) mostly considered by biologists, the overdamped Generalized Langevin equation satisfying fluctuation dissipation theorem can be written as a fractional stochastic differential equation (FSDE). In this work, we present both a direct and a fast algorithm respectively for this FSDE model in order to numerically study ergodicity. The strong orders of convergence are proven for both schemes, where the role of the memory effects can be clearly observed. We verify the convergence theorems using linear forces, and then verify the convergence to Gibbs measure algebraically for the double well potentials in both 1D and 2D setups. Our work is new in numerical analysis of FSDEs and provides a useful tool for studying ergodicity. The idea can also be used for other stochastic models involving memory.
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and semiclassical analysis. The algorithm can be viewed as a Monte Carlo sampling algorithm on the semiclassical path space for piecewise deterministic path with stochastic jumps between the energy surfaces. The algorithm is validated numerically and it shows good performance in both weak coupling and avoided crossing regimes.
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