激发态的量子蒙特卡罗计算
Excited-state calculations with quantum Monte Carlo
摘要：
量子蒙特卡罗方法是第一原理的方法，近似解决薛定谔方程随机。与传统的量子化学方法相比，它们提供了重要的优势，如能够处理各种各样的多体波函数，有利的缩放与粒子的数量，和内在的并行算法，特别适合于现代大规模并行计算机。在这一章中，我们集中在两个量子蒙特卡罗方法最广泛地用于电子结构问题，即变分和扩散蒙特卡罗方法。我们特别注意的波函数，一个具有挑战性的和重要的一步，以实现准确的结果，在地面和激发态的优化技术的最新进展。最后，我们概述了分子系统的激发态计算的现状，展示了量子蒙特卡罗方法在这一领域的应用潜力。
英文摘要：
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.
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