报告题目： Chemical Bonding from Plane Waves via Atomic Orbitals: LOBSTER

报告人：Richard Dronskowski 教授（亚琛工业大学无机化学研究所）

主持人（邀请人）：蒋青 教授

报告时间：2023年8月5日（星期六）下午14:00-15:30

报告地点：437ccm必赢国际南岭校区机械材料馆209学术报告厅

主办单位：汽车材料教育部重点实验室，437ccm必赢国际

摘要：

Why do atoms stick together in molecules and solids, exactly? To answer that, Mulliken’s population analysis (1955) [1] has held a prominent place in (molecular) quantum chemistry for decades already. Likewise, periodic bonding indicators such Crystal Orbital Hamilton Population, COHP (1993) have been helpful [2], the latter carried out using local-basis codes. And now there is Crystal Orbital Bond Index, COBI (2021), for multicenter interactions [3]. Such analytic tools have 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, but now all 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 [4], freely available atwww.cohp.de, and it also offers other tools like the density-of-energy as well as quantum-chemical descriptors such as Mulliken or Löwdin charges directly from the wavefunction, not indirectly from the density, thus saving plenty of CPU time in addition to providing better accuracy. The most recent feature offers projection to molecular, not atomic orbitals [5]. All that will be illustrated, using essentially non-mathematical reasoning, from a variety of recent examples, including elemental solids, simple molecules, molecular crystals, battery as well as “metavalently” bonded phase-change materials.

参考文献：

[1] R. S. Mulliken, J. Chem. Phys. 1955, 23, 1833.

[2] R. Dronskowski, P. E. Blöchl, J. Phys. Chem. 1993, 97, 8617.

[3] P. C. Müller, C. Ertural, J. Hempelmann, R. Dronskowski, J. Phys. Chem. C 2021, 125, 7959.

[4] R. Nelson, C. Ertural, J. George, V. L. Deringer, G. Hautier, R. Dronskowski, J. Comput. Chem. 2020, 41, 1931.

[5] M. Pauls, D. Schnieders, R. Dronskowski, J. Phys. Chem. A,https://doi.org/10.1021/acs.jpca.3c02283

报告人简介：

Richard Dronskowski studied chemistry and physics at Münster and obtained his doctorate with Arndt Simon in 1990. Between 1991 and 1992 he was visiting scientist with Roald Hoffmann at Cornell and then returned to the Max Planck Institute for Solid State Research, Stuttgart, receiving his Habilitation with Herbert Jacobs in Dortmund. In 1996 he joined RWTH Aachen University where he is Distinguished Professor and holds the Chair of Solid-State and Quantum Chemistry. He is also Distinguished Professor at the Hoffmann Institute of Advanced Materials in Shenzhen, China and a Guest Professor at the Center of Interdisciplinary Research of Tōhoku University in Japan. Richard Dronskowski has received numerous national and international awards, such as the Otto-Hahn-Medal of the Max-Planck-Society, the Chemistry-Lecturer-Prize of the Chemical Industry Association, the Distinguished Professorship of RWTH Aachen University, the Innovation-Award of RWTH Aachen University, the Prize of Angewandte Chemie, and the Egon-Wiberg-Lecture of the LMU Munich. His research comprises the quantum chemistry of solids, synthetic solid-state chemistry, chemical crystallography, and neutron diffraction.