标题： 带有Jastrow-价键波函数的量子蒙特卡罗方法 显示英文标题

标题： Quantum Monte Carlo with Jastrow-valence-bond wave functions

摘要： 我们考虑在量子蒙特卡罗计算中使用两种基于严格局域活性轨道的价键波函数，即价键自洽场（VBSCF）和呼吸轨道价键（BOVB）波函数。 通过加入Jastrow因子，这些Jastrow-价键波函数通过计算四种双原子分子 C$_2$、N$_2$、O$_2$和 F$_2$的平衡势阱深度，在变分蒙特卡罗（VMC）和扩散蒙特卡罗（DMC）中进行了测试。 我们表明，可以根据化学原理设计出紧凑的波函数，这些波函数能够描述静态和动态电子相关性。 这些波函数可以通过包含对应于额外成键模式的价键结构来系统地改进。 显示英文摘要

摘要： We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent-field (VBSCF) and breathing-orbital valence bond (BOVB) wave functions. Complemented by a Jastrow factor, these Jastrow-Valence-Bond wave functions are tested by computing the equilibrium well depths of the four diatomic molecules C$_2$, N$_2$, O$_2$, and F$_2$ in both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC). We show that it is possible to design compact wave functions based on chemical grounds that are capable of describing both static and dynamic electron correlation. These wave functions can be systematically improved by inclusion of valence bond structures corresponding to additional bonding patterns.