论文标题
使用州特异性能量优化从量子蒙特卡洛发出的双激发能
Double excitation energies from quantum Monte Carlo using state-specific energy optimization
论文作者
论文摘要
我们表明，最近开发了量子蒙特卡洛方法，该方法为单个激发提供了准确的垂直过渡能，也成功地处理了双重激发。我们研究了中型分子的双重激发，其中一些激发对于高水平的耦合群集计算以准确模型而具有挑战性。我们的固定节点扩散蒙特卡洛激发能与可靠的基准非常吻合，并在可靠的情况下为缺乏参考值的困难系统的激发能提供准确的预测。
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high level coupled-cluster calculations to model accurately. Our fixed-node diffusion Monte Carlo excitation energies are in very good agreement with reliable benchmarks, when available, and provide accurate predictions for excitation energies of difficult systems where reference values are lacking.
