NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems
NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems
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NIC-CAGE：用于预测光激发化学系统中最佳控制场的开源软件包
DOI：
10.1016/j.cpc.2020.107541
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发表时间：
2021
影响因子：
6.3
通讯作者：
Wong, Bryan M.
中科院分区：
文献类型：
--
作者：
Raza, Akber;Hong, Chengkuan;Wang, Xian;Kumar, Anshuman;Shelton, Christian R.;Wong, Bryan M.
我们提出了一个开源软件包NIC-CAGE（自动生成激发的约束计算新实现），用于预测光激发化学系统中的量子最优控制场。我们的方法利用新推导的解析梯度最大化的转移概率（基于一个范数守恒的Crank-Nicolson传播方案），用于驱动系统从一个已知的初始量子态到另一个所需的状态。NIC-CAGE代码是在MATLAB和Python编程环境中编写的，以帮助用户和从业者提高其可读性和通用性。在这项工作中，我们提供了几个例子和各种不同的电位，传播时间和用户定义的参数输出，以证明NIC-CAGE软件包的鲁棒性。因此，实验学家和理论家使用这种预测工具可能会在理解和控制光激发系统的动力学方面取得进一步的进展。程序摘要程序标题：NIC-CAGE CPC库程序文件链接：http：//dx。doi。org/10.17632/82jcpk5svt. 1许可证条款：GNU通用公共许可证3编程语言：MATLAB或Python补充材料：从分析π脉冲获得的传播波函数与从NIC-CAGE程序预测的数值优化电场获得的波函数的比较问题性质：NIC-CAGE软件包利用分析Crank-Nicolson梯度来计算优化的（和约束）电场，可以驱动系统从一个已知的初始振动本征态到一个指定的最终量子态，具有很大的跃迁概率。求解方法：解析梯度、Crank-Nicolson传播和梯度上升优化
We present an open-source software package, NIC-CAGE (Novel Implementation of Constrained Calculations for Automated Generation of Excitations), for predicting quantum optimal control fields in photo-excited chemical systems. Our approach utilizes newly derived analytic gradients for maximizing the transition probability (based on a norm-conserving Crank–Nicolson propagation scheme) for driving a system from a known initial quantum state to another desired state. The NIC-CAGE code is written in the MATLAB and Python programming environments to aid in its readability and general accessibility to both users and practitioners. Throughout this work, we provide several examples and outputs on a variety of different potentials, propagation times, and user-defined parameters to demonstrate the robustness of the NIC-CAGE software package. As such, the use of this predictive tool by both experimentalists and theorists could lead to further advances in both understanding and controlling the dynamics of photo-excited systems. Program summary Program Title: NIC-CAGE CPC Library link to program files: http://dx. doi. org/10.17632/82jcpk5svt. 1 Licensing provisions: GNU General Public License 3 Programming language: MATLAB or Python Supplementary material: Comparisons of propagated wavefunctions obtained from analytical π pulses vs wavefunctions resulting from numerically optimized electric fields predicted by the NIC-CAGE program Nature of problem: The NIC-CAGE software package utilizes analytic Crank–Nicolson gradients to compute optimized (and constrained) electric fields that can drive a system from a known initial vibrational eigenstate to a specified final quantum state with a large (≈ 1) transition probability. Solution method: Analytic gradients, Crank–Nicolson propagation, and gradient ascent optimization
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影响因子：
3.4
作者：
Kirill Prozument;R. G. Shaver;Monika A. Ciuba;J. Muenter;G. B. Park;J. Stanton;Hua Guo;Bryan M. Wong;D. S. Perry;R. Field
通讯作者：
R. Field
大振幅运动的电子特征：S0 乙炔振动激发的局部弯曲和局部拉伸状态的偶极矩。
DOI：
10.1021/jp061924x
发表时间：
2006
期刊：
The journal of physical chemistry. B
影响因子：
--
作者：
Bryan M. Wong;A. Steeves;R. Field
通讯作者：
R. Field
影响因子：
13.6
作者：
London, A. E.;Chen, H.;Azoulay, J. D.
通讯作者：
Azoulay, J. D.
影响因子：
18.3
作者：
D. Keefer;R. de Vivie
通讯作者：
R. de Vivie
具有 H1 成本的量子控制问题的计算技术
影响因子：
2.1
作者：
G. V. Winckel;A. Borzì
通讯作者：
A. Borzì