A characteristic-spectral-mixed scheme for six-dimensional Wigner-Coulomb dynamics

TL;DR

This paper introduces a massively parallel numerical scheme called CHASM for solving six-dimensional Wigner-Coulomb dynamics, effectively addressing high dimensionality, nonlocality, and singularity challenges with improved accuracy and scalability.

Contribution

The paper presents the CHASM scheme, combining local cubic B-spline interpolation and a truncated kernel method, to efficiently solve 6-D Wigner equations with reduced communication costs and high scalability.

Findings

Demonstrates accuracy with quantum harmonic oscillator and Hydrogen 1s state.

Shows efficiency in handling nonlocal operators with weakly singular symbols.

Achieves scalability up to 16,000 cores.

Abstract

Numerical resolution for 6-D Wigner dynamics under the Coulomb potential faces with the combined challenges of high dimensionality, nonlocality, oscillation and singularity. In particular, the extremely huge memory storage of 6-D grids hinders the usage of all existing deterministic numerical scheme, which is well-known as the curse of dimensionality. To surmount these difficulties, we propose a massively parallel solver, termed the CHAracteristic-Spectral-Mixed (CHASM) scheme, by fully exploiting two distinct features of the Wigner equation: Locality of spatial advection and nonlocality of quantum interaction. Our scheme utilizes the local cubic B-spline basis to interpolate the local spatial advection. The key is to use a perfectly matched boundary condition to give a closure of spline coefficients, so that distributed pieces can recover the global one as accurately as possible owing to the rapid decay of wavelet basis in the dual space, and communication costs are significantly reduced. To resolve the nonlocal pseudodifferential operator with weakly singular symbol, CHASM further adopts the truncated kernel method to attain a highly efficient approximation. Several typical experiments including the quantum harmonic oscillator and Hydrogen 1s state demonstrate the accuracy and efficiency of CHASM. The non-equilibrium electron-proton couplings are also clearly displayed and reveal the uncertainty principle and quantum tunneling in phase space. Finally, the scalability of CHASM up to 16000 cores is presented.