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