共振价键量子蒙特卡洛：在臭氧分子中的应用
Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule
AI总结：
本研究基于共振价键概念，采用含Jastrow关联因子的反对称双粒子幂试探波函数的量子蒙特卡洛方法，计算臭氧分子三种振动态势能面，实现了对强关联多参考体系的定量准确描述，结果与实验一致。
摘要：
我们基于共振价键概念，通过量子蒙特卡洛模拟研究了臭氧分子的势能面。试探波函数由排列为单个行列式的反对称双粒子幂函数构成，再乘以Jastrow关联因子。行列式部分包含静态关联效应，而附加的实空间关联因子则考虑动态电子关联。我们通过计算臭氧分子在对称、不对称和剪式三种振动态下的势能面，验证了该方法的准确性。我们发现，所采用的波函数能够对强关联多参考体系提供细致描述，其结果与实验在定量上一致。
英文摘要：
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a detailed description of rather strongly-correlated multi-reference systems, which is in quantitative agreement with experiment.
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