报告题目(Title)：量子计算机在第一原理计算中的应用（Applications of Quantum Computers to First-Principles Simulations）

报告人(Speaker)：佐藤健（东京大学）

报告时间(Time)：2025年4月25日(周五) 14:00

报告地点(Place): 在线，腾讯会议室：895-921-278

邀请人(Inviter)：李永乐 教授

主办部门：理学院物理系

摘要(Abstract)：

近年来，量子计算机在量子多体问题中的应用受到广泛关注。研究界正集中探索利用量子计算机解决量子化学中的电子结构问题，以及模拟光与物质相互作用中的电子动力学。我们正在开发一种用于求解光场或强激光场作用下多电子体系的含时薛定谔方程的量子-经典混合模拟器。特别地，我们将量子化学应用中最具前景的方案（如幺正耦合簇（UCC）等方法）拓展至含时系统。基于含时变分原理，我们的框架实现了量子线路参数与单粒子轨道函数的同步时间演化。本次报告将首先概述量子计算机在量子化学中的应用，随后介绍我们在含时量子-经典混合模拟器方面的研发工作，并通过数值算例展示其性能表现。

In recent years, the application of quantum computers to quantum many-body problems has attracted considerable attention. Intensive research efforts have been directed toward solving electronic structure problems in quantum chemistry, as well as simulating electron dynamics in light-matter interactions, using quantum computers. We are developing a quantum-classical hybrid simulator to solve the time-dependent Schrödinger equation for multielectron systems under light or intense laser fields. In particular, we extend methods such as the unitary coupled-cluster (UCC) approach—regarded as a promising candidate for quantum chemical applications—to time-dependent systems. Based on the time-dependent variational principle, our framework enables the simultaneous time evolution of both quantum circuit parameters and single-particle orbital functions. In this talk, I will first provide an overview of applications of quantum computers to quantum chemistry and then present our development of time-dependent quantum-classical hybrid simulators, along with numerical demonstrations of their performance.