Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics
Exploiting temporal nonlocality to remove scaling bottlenecks in nonadiabatic quantum dynamics
复制标题
利用时间非局域性消除非绝热量子动力学中的缩放瓶颈
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
T. Martínez
中科院分区：
文献类型：
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作者：
M. Ben;T. Martínez
利用量子力学的整体性质和FMS方法的确定性性质，讨论了量子非绝热动力学全多重繁殖(FMS)方法的推广。FMS方法使用经典激励的依赖于时间的基集作为波函数，在这里我们证明了时间非局域基集的选择可以将从头算多重繁殖中的主导作用力的标度从O(N_2)减少到O(N)，其中N是描述核自由度的基函数。将该方法应用于一个二维二电子态模型问题，我们证明了时间非局域基组在很大的能量范围内提供了精确的期望值和分支比。
An extension of the full multiple spawning (FMS) method for quantum non-adiabatic dynamics that capitalizes on the global nature of quantum mechanics and on the deterministic nature of the FMS method is discussed. The FMS method uses a classically motivated time-dependent basis set for the wave function and here we demonstrate that the choice of a temporally nonlocal basis set can reduce the scaling of the dominant effort in ab initio multiple spawning from O(N2) to O(N), where N is the number of basis functions describing the nuclear degrees of freedom. The procedure is applied to a two-dimensional two electronic state model problem and we show that the temporally nonlocal basis set provides accurate expectation values and branching ratios over a broad range of energies.
影响因子：
3.4
作者：
M. Ben-Nun;F. Molnár;Hui Lu;James C. Phillips;T. J. Martinez;K. Schulten
通讯作者：
M. Ben-Nun;F. Molnár;Hui Lu;James C. Phillips;T. J. Martinez;K. Schulten