Speaker：Hongfei Zhan (Peking University)

Time：2023-8-17, 10:00

Location：Conference Room 686 at the 6th floor of Shuli Building at Haiyun Campus

Abstract:

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.