学术报告
Gradient flow based Kohn-Sham density functional theory model--戴小英 研究员（中国科学院）
题目：Gradient flow based Kohn-Sham density functional theory model
报告人：戴小英 研究员（中国科学院）
时间：2020年12月16日（周三） 上午9:30-10:30
地点：腾讯会议（会议号：603 436 608）
Abstract : In this talk, we will introduce an extended gradient flow based Kohn-Sham density functional theory (DFT) model. Based on an extended gradient flow we propose, we obtain a gradient flow based Kohn-Sham density functional theory model. We prove that our gradient flow based model is orthogonality preserving. We then prove that the extended gradient flow has an exponential decay over time t, and the critical point is a local minimizer of the Kohn-Sham energy functional. For this new model, we propose a midpoint scheme to carry out the temporal discretization, which is proven to be of orthogonality preserving, too. We finally report a number of numerical experiments to validate our theory. This is a joint work with Qiao Wang and Aihui Zhou.
专家简介：戴小英，现为中国科学院数学与系统科学研究院研究员、博导。曾承担和参与多项国家自然科学基金、国家863计划等多个课题的研究工作。曾获中国计算数学学会“青年创新奖”、中国科学院数学与系统科学研究院“陈景润未来之星”称号。主要研究方向：特征值问题、第一原理电子结构计算。
联系人：赵旭鹰
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