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Yunfeng Xiong

Publications and source records attributed to Yunfeng Xiong.

21 records · Page 2Linked to original sources

An advective-spectral-mixed method for time-dependent many-body Wigner simulations

As a phase space language for quantum mechanics, the Wigner function approach bears a close analogy to classical mechanics and has been drawing growing attention, especially in simulating quantum many-body systems. However, deterministic numerical solutions have been almost exclusively confined to one-dimensional one-body systems and few results are reported even for one-dimensional two-body problems. This paper serves as the first attempt to solve the time-dependent many-body Wigner equation through a grid-based advective-spectral-mixed method. The main feature of the method is to resolve the linear advection in $(\bm{x},t)$-space by an explicit three-step characteristic scheme coupled with the piecewise cubic spline interpolation, while the Chebyshev spectral element method in $\bm k$-space is adopted for accurate calculation of the nonlocal pseudo-differential term. Not only the time step of the resulting method is not restricted by the usual CFL condition and thus a large time step is allowed, but also the mass conservation can be maintained. In particular, for the system consisting of identical particles, the advective-spectral-mixed method can also rigorously preserve physical symmetry relations. The performance is validated through several typical numerical experiments, like the Gaussian barrier scattering, electron-electron interaction and a Helium-like system, where the third-order accuracy against both grid spacing and time stepping is observed.

physics.comp-ph↗

A trigonometric integrator for the constrained ring polymer Hamiltonian dynamics

A class of trigonometric integrator is proposed for the constrained ring polymer Hamiltonian dynamics, arising from the path integral molecular dynamics. The integrator is formulated by the composition of flows, thereby integrating the Cartesian equations of motions under normal mode representation and preserving the holonomic constraints by iterations. It is illustrated that the trigonometric method can preserve the symplectic structure and time-reversibility, and its near-conservation of Hamiltonian is analyzed in the framework of modulated Fourier expansion analysis. Numerical examples illustrating its stability are presented using the SPC/E force field at 298K.

quant-ph↗

An explicit multistep method for the Wigner problem

An explicit multistep scheme is proposed for solving the initial-value Wigner problem. In this scheme, the integrated form of the Wigner equation is approximated by extrapolation or interpolation polynomials on backwards characteristics, and the pseudo-differential operator is tackled by the spectral collocation method. Since it exploits the exact Lagrangian advection, the time stepping of the multistep scheme is not restricted by the CFL-type condition. It is also demonstrated that the calculations of the Wigner potential can be carried out by two successive FFTs, thereby reducing the computational complexity dramatically. Numerical examples illustrating its accuracy are presented.

physics.comp-ph↗