论文标题
用量子蒙特卡洛进行激发状态计算
Excited-state calculations with quantum Monte Carlo
论文作者
论文摘要
量子蒙特卡洛方法是第一原则方法，可以随机地求解Schrödinger方程。与传统的量子化学方法相比，它们具有重要的优势，例如处理大量多体波函数的能力，具有颗粒数量的有利缩放以及算法的内在并行性，这些算法与现代平行计算机特别适合。在本章中，我们关注的两个量子蒙特卡洛方法最广泛用于电子结构问题，即变异和扩散的蒙特卡洛方法。我们特别关注了波功能优化技术的最新进展，这是在地面和激发态中获得准确结果的挑战性和重要步骤。最后，我们概述了分子系统激发态计算的当前状态，证明了在该应用领域中量子蒙特卡洛方法的潜力。
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schrödinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to handle a large variety of many-body wave functions, the favorable scaling with the number of particles, and the intrinsic parallelism of the algorithms which are particularly suitable to modern massively parallel computers. In this chapter, we focus on the two quantum Monte Carlo approaches most widely used for electronic structure problems, namely, the variational and diffusion Monte Carlo methods. We give particular attention to the recent progress in the techniques for the optimization of the wave function, a challenging and important step to achieve accurate results in both the ground and the excited state. We conclude with an overview of the current status of excited-state calculations for molecular systems, demonstrating the potential of quantum Monte Carlo methods in this field of applications.
