2018年5月30日下午Richard Dronskowski教授讲座

“化时代，聚前沿”化工学科系列讲座第48讲

报告题目： New Aspects of Chemical Bonding in Solids using Orbitals and Plane Waves

报告人：  Prof. Richard  Dronskowski，Institute of Inorganic Chemistry, RWTH Aachen University, Germany，德国亚琛工业大学无机化学研究所所长、终身教授

主持人：  吕树申 教授

报告地点： 珠海校区海滨红楼5栋104会议室

报告时间： 2018年5月30日 星期三 下午2:00

报告摘要：

Population analysis holds a prominent place in quantum chemistry, for good reasons. Likewise, periodic bonding indicators such as COOP (from 1983) and its DFT equivalent COHP (from 1993) have been helpful, the latter carried out using local-basis codes such as TB-LMTO-ASA. COHP analysis has allowed to chemically understand three-dimensional Peierls distortions, spin polarization in itinerant magnets, stoichiometries of phase-change materials, and a lot more. While plane-wave packages such as VASP, ABINIT, Quantum ESPRESSO etc. offer computational advantages compared to LMTO, they lack locality, so the aforementioned chemical concepts were unavailable. Nonetheless, the local COHP information can be analytically reconstructed by transferring PAWs to localized bases built from contracted STOs, as implemented in the LOBSTER code freely available at www.cohp.de.