Speaker
陈默涵
北京大学工学院、应用物理与技术研究中心
Date＆Time
2019.11.4 (Mon) AM 9:30
Location
Aoqing Tang Building, C603
Abstract
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.
