报告题目：Velocity-gauge real-time density functional tight-binding method for large-scales systems

报告人：许强

报告时间：2022年11月24日12:00

腾讯会议：824-421-415

报告摘要

　　Real-time time-dependent density functional theory in the velocity gauge can probe the electronic excitations of solid-state systems; however, its immense computation cost makes it prohibitive for large systems. In this work, we developed an efficient velocity-gauge real-time method based on density functional tight-binding (VG-rtTDDFTB). We show that the VG-rtTDDFTB absorption spectrum and electron dynamics can generally reproduce the correct spectra for both molecular clusters and periodic systems. Furthermore, we show that the high efficiency of VG-rtTDDFTB allows the simulation of thousands of atoms (only 1 CPU core is used), which provides a promising alternative for computing the electronic excitations of large systems.

报告人简介

　　许强，2020年于吉林大学获得博士学位，先后在吉林大学，美国劳伦斯国家实验室和加州大学河滨分校开展博士后研究工作。入选吉林大学“金种子计划”。研究课题是大尺度复杂系统计算理论和方法发展。

举办单位：

吉林大学8181801威尼斯

吉林大学科学技术协会