论文标题
一种混合方法，用于激发特异性变异的蒙特卡洛和双重激发态
A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states
论文作者
论文摘要
我们将混合线性方法/加速变化蒙特卡洛优化方法扩展到激发态，并研究其在双重激发中的功效。与线性方法相比，除了显示出较高的统计效率外，我们对碳二聚体和环戊二烯的测试分别与基准方法和实验显示了良好的能量一致性。我们还证明了通过对4-氨基苯硝基列的应用选择性构型相互作用方法来治疗系统中的双重激发的能力。最后，我们研究了针对其他状态方差最小值崩溃的状态特异性方差优化的稳定性，并发现对称性，ANSATZ质量和样本量都具有实现稳定性的作用。
We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In addition to showing a superior statistical efficiency when compared to the linear method, our tests on the carbon dimer and cyclopentadiene show good energetic agreement with benchmark methods and experiment, respectively. We also demonstrate the ability to treat double excitations in systems that are too large for a full treatment by selective configuration interaction methods via an application to 4-aminobenzonitrile. Finally, we investigate the stability of state-specific variance optimization against collapse to other states' variance minima and find that symmetry, ansatz quality, and sample size all have roles to play in achieving stability.
