报告题目: Extracting Bonds from Bands: COHP and other Chemical-Bonding Tools via LOBSTER

报告人: Richard Dronskowski 德国亚琛工业大学

报告时间: 2022年05月20日 15:00

报告地点: Zoom会议号：950 680 6742密码：2022

直播链接: https://www.koushare.com/lives/room/813629

报告摘要

　　What makes atoms stick together in molecules and solids, exactly? To answer that, population analysis as imagined by Mulliken (1955) has held a prominent place in quantum chemistry for decades already. Likewise, periodic bonding indicators such Crystal Orbital Hamilton Population, COHP (1993) have been helpful, the latter carried out using local-basis codes. Such analysis has allowed to chemically understand three-dimensional Peierls distortions, spin polarization in itinerant magnets, and a lot more. While plane-wave packages such as VASP, ABINIT, Quantum ESPRESSO etc. offer computational advantages, they lack locality, so the aforementioned chemical concepts were unavailable. Nonetheless, all local bonding information can be analytically reconstructed by transferring plane-wave pseudopotential data to local auxiliary bases built from contracted Slater-type orbitals, as implemented in the LOBSTER (Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction) code, freely available at www.cohp.de, and it also offers other tools like the density-of-energy, crystal-orbital bond index, as well as established quantum-chemical descriptors such as Mulliken or Löwdin charges directly from the wavefunction, not indirectly from the density. All that will be illustrated, using essentially non-mathematical reasoning, from a variety of recent chemical examples, including elemental solids, simple molecules, battery and “metavalently” bonded phase-change materials.

报告人简介

　　Richard Dronskowski is Chair of Solid State and Quantum Chemistry at RWTH Aachen University in Germany, Former Director of Ab Initio Simulation Laboratory for Chemistry and Physics, Jülich Aachen Research Alliance in Germany. He was a Guest Professor (Quantum Theoretical Materials Chemistry) at the Center of Interdisciplinary Research of Tōhoku University in Japan. His many awards include the Otto Hahn Medal from the Max Planck Society, the Liebig Scholarship from German Chemical Industry Association, the Prize of Angewandte Chemie, the M. N. Saha Memorial Lecture by the Indian Association for the Cultivation of Science in Kolkata, the Innovation Award from RWTH Aachen University, and the Egon Wiberg Lecture by LMU Munich. He is on the editorial boards of journals such as Inorganics and the Journal of Physics Condensed Matter. He has more than 500 publications. His research areas include synthetic solid state chemistry, quantum chemistry, and crystal chemistry (neutron diffraction etc.).

举办单位：

36365线路检测中心

计算方法与软件国际中心