报告题目：Recent Advances inOrbital-Free Density Functional Theory

报 告 人：陈默涵（北京大学工学院、应用物理与技术研究中心）

报告时间：2019年11月4日（星期一）上午9:30

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：Orbital-freedensity functional theory (OFDFT) is a first-principles method based on quantummechanics that is suitable for studying at least thousands of atoms. Unlike thewidely used Kohn-Sham density functional theory, OFDFT avoids the usage oforbitals and adopts the so-called kinetic energy density functional (KEDF) todescribe kinetic energies of electrons. In this talk, I will introduce recentadvances in OFDFT regarding both applications and method developments. Forapplications, we have used OFDFT in studying a variety of Al-Mg alloys andseveral properties of liquid Li. We also developed algorithms to enablepeta-scale computations of OFDFT in efficiently modeling systems consisting ofmore than one million atoms.

举办单位：吉林大学物理学院

计算物理方法与软件创新中心

超硬材料国家重点实验室

吉林省物理学会