投影量子Monte Carlo方法在钨分子系统中的应用
Projector quantum Monte Carlo with averaged vs. explicit spin-orbit effects: applications to tungsten molecular systems
摘要：
本文提出了一种新的计算自旋轨道相互作用系统电子结构的投影量子蒙特卡罗方法。该方法采用固定相位近似求解自旋轨道存在下的多体本征态，试探波函数由二分量旋量和显式Jastrow关联因子构成，芯电子由具有显式自旋轨道项的相对论有效芯势消去.我们将这种方法应用于WO和W $_2$分子，使我们能够建立多参考波函数和详细分析电子相关性和自旋轨道项的影响。这些发展为用多体量子蒙特卡罗方法计算具有显著自旋-轨道效应的系统提供了新的机会。
英文摘要：
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the fixed-phase approximation.The trial wave function is built from two-component spinors and explicit Jastrow correlation factors while the core electrons are eliminated by relativistic effective core potentials with explicit spin-orbit terms. We apply this method to WO and W$_2$ molecules that enable us to build multi-reference wave functions and analyze in detail the impact of both electron correlations and of spin-orbit terms. These developments open new opportunities for calculations of systems with significant spin-orbit effects by many-body quantum Monte Carlo methods.
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