论文标题
六维Wigner-Coulomb动力学的特征性 - 光谱混合方案
A characteristic-spectral-mixed scheme for six-dimensional Wigner-Coulomb dynamics
论文作者
论文摘要
在库仑电势方面的6-D Wigner动力学的数值分辨率具有高维,非局部性,振荡和奇异性的综合挑战。特别是,6-D网格的非常巨大的存储器存储阻碍了所有现有的确定性数值方案的使用,该方案众所周知是维度的诅咒。为了克服这些困难,我们提出了一个大规模平行的求解器,它通过充分利用Wigner方程的两个不同特征:空间对流的局部性和量子相互作用的非局部性。我们的方案利用局部立方体B型基础来插值局部空间对流。关键是要使用完美匹配的边界条件来关闭样条系数,以便分布式零件可以由于双重空间中的小波基础快速衰减而尽可能准确地恢复全局,并且通信成本大大降低。为了解决具有弱奇异符号的非局部假差异操作员,Chasm进一步采用了截短的内核方法来获得高效的近似值。包括量子谐波振荡器和氢1S状态在内的几个典型实验证明了鸿沟的准确性和效率。还清楚地显示了非平衡电子 - 普罗替子耦合,并揭示了相空间中的不确定性原理和量子隧道。最后,提出了高达16000个核心的可伸缩性。
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.