非局部赝势的尺寸一致变分方法：标准和格点正则化扩散蒙特卡罗方法的回顾
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
摘要：
我们提出了改进版本的标准扩散蒙特卡罗（DMC）和晶格正则化扩散蒙特卡罗（LRDMC）算法。对于DMC方法，我们改进了最近设计的一个计划，以处理非局部赝势变分的方式。我们表明，这样的计划-当应用到足够大的系统-保持其有效性，只有在相应的足够小的时间步长，我们提出了两个简单的升级的方法，保证变分性质的大小一致的方式。对于LRDMC方法，这是大小一致的和变分的建设，我们提高了计算效率，通过引入（i）一个改进的定义的有效晶格哈密顿量，保持大小一致，并需要一个小的晶格空间误差与一个已知的领导项，和（ii）一个新的随机化方法的位置的晶格结，需要一个单一的晶格空间。
英文摘要：
We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a scheme recently devised to treat non-local pseudopotential in a variational way. We show that such scheme --when applied to large enough systems-- maintains its effectiveness only at correspondingly small enough time-steps, and we present two simple upgrades of the method which guarantee the variational property in a size-consistent manner. For the LRDMC method, which is size-consistent and variational by construction, we enhance the computational efficiency by introducing (i) an improved definition of the effective lattice Hamiltonian which remains size-consistent and entails a small lattice-space error with a known leading term, and (ii) a new randomization method for the positions of the lattice knots which requires a single lattice-space.
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