论文标题
使用惩罚方法的各种蒙特卡洛的激发状态
Excited states in variational Monte Carlo using a penalty method
论文作者
论文摘要
作者提出了一种使用变异蒙特卡洛来解决电子系统激发态的技术。该技术基于对较低能量状态的正交性的实施，这为激发态提供了一个简单的变化原理。然后，将能量优化用于解决激发态。该技术应用于特征良好的苯分子，其中$ \ sim $ 10,000参数已针对前12个激发态进行了优化。使用较高的缩放耦合群集方法获得了大约0.2 eV的一致性；与实验的小分歧很小，可能是由于振动效应所致。
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for the excited states. Energy optimization is then used to solve for the excited states. This technique is applied to the well-characterized benzene molecule, in which $\sim$10,000 parameters are optimized for the first 12 excited states. Agreement within approximately 0.2 eV is obtained with higher scaling coupled cluster methods; small disagreements with experiment are likely due to vibrational effects.
