Title：Recent Advances in Orbital-Free Density Functional Theory

Speaker：陈默涵 Mohan Chen， Applied Physics and technology research center, School of technology, Peking University

Time：September 4, 2019 (Monday), 9:30AM

Venue：Central Campus, Tang Aoqing Building C Area 603 Lecture Hall

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.