报告题目：Recent Advances in Orbital-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-free density functional theory (OFDFT) is a first-principles method based on quantum mechanics that is suitable for studying at least thousands of atoms. Unlike the widely used Kohn-Sham density functional theory, OFDFT avoids the usage of orbitals and adopts the so-called kinetic energy density functional (KEDF) to describe kinetic energies of electrons. In this talk, I will introduce recent advances in OFDFT regarding both applications and method developments. For applications, we have used OFDFT in studying a variety of Al-Mg alloys and several properties of liquid Li. We also developed algorithms to enable peta-scale computations of OFDFT in efficiently modeling systems consisting of more than one million atoms.

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