Seminars on Numerical Algorithms, Analyses, and Applications：Electronic Structure Calculation Based on Wigner Paradigm

：詹泓飞（北京大学）
：2023-08-17 10:00
：海韵园数理大楼686会议室

报 告 人：詹泓飞（北京大学）

时  间：2023年8月17日10:00

地  点：海韵园数理大楼686会议室

内容摘要:

Electronic structure settlement plays an important role in computational chemistry, drug design and other fields. However, due to the existence of the "curse of dimensionality", the direct solution of multi-body systems is often numerically unaffordable. As a widely used approximate model, density functional theory provides intuition for the explanation and numerical simulation of many quantum phenomena and the properties of quantum materials. However, the numerical simulation of large-scale systems and extreme cases under density functional theory is still a challenge, and it is also a research hotspot in related fields. Facing these two problems, this report will start from the ground state calculation under the Wigner paradigm and the high-order method of density functional theory, and introduce the relevant theoretical background and numerical algorithms. In particular, the speaker will introduce the theoretical model and numerical method under the Wigner paradigm, and demonstrate its potential advantages in expressive ability under the density functional theory through numerical examples. At the same time, the speaker will also introduce a tetrahedral spectral element method applied to the numerical calculation of density functional theory, and cover the details of the numerical implementation of this method.

个人简介：

詹泓飞，2018年获得浙江大学学士学位，2022年获得澳门大学博士学位，现于北京大学进行博雅博士后工作。詹泓飞博士的研究领域包括密度泛函理论的高阶方法、Wigner范式下的电子结构计算等方面，其代表性工作发表在J. Comp. Phys.等著名学术期刊。

 

联系人：陈黄鑫