核激发的变分蒙特卡罗方法
A variational Monte Carlo approach for core excitations
摘要：
我们提出了一个系统的改进方法，在变分蒙特卡罗核心激发。基于最近的工作在激发态特定的蒙特卡罗，我们展示了一个简单的协议，从量子化学猜测开始，是如何能够捕获核心状态的强轨道弛豫，在这些弛豫期间保持在近核区域的准确性，并明确地平衡地面和核心激发态之间的准确性。在水、氨和甲烷中，它们分别作为氧、氮和碳核心状态的原型代表，即使使用相对较小的波函数展开，这种方法也能提供与最佳理论方法相当的精度。
英文摘要：
We present a systematically-improvable approach to core excitations in variational Monte Carlo. Building on recent work in excited-state-specific Monte Carlo, we show how a straightforward protocol, starting from a quantum chemistry guess, is able to capture core state's strong orbital relaxations, maintain accuracy in the near-nuclear region during these relaxations, and explicitly balance accuracy between ground and core excited states. In water, ammonia, and methane, which serve as prototypical representatives for oxygen, nitrogen, and carbon core states, respectively, this approach delivers accuracies on par with the best available theoretical methods even when using relatively small wave function expansions.
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