连续变分和扩散量子蒙特卡罗计算
Continuum variational and diffusion quantum Monte Carlo calculations
摘要：
这篇专题综述介绍了连续变分和扩散量子蒙特卡罗计算的方法。这些随机方法是基于多体波函数，并能够实现非常高的精度。该算法本质上是并行的，非常适合千万亿次计算机，计算成本的规模作为一个多项式的粒子数。已经使用这些方法进行了调查的系统和主题的指南。大部分的文章是专门概述的基本量子蒙特卡罗方法，形式和优化的波函数，执行计算周期性边界条件内，使用赝势，激发态计算，计算不准确的来源，并计算能量差和部队。
英文摘要：
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well-suited to petascale computers, and the computational cost scales as a polynomial of the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimisation of wave functions, performing calculations within periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
