Seminar & Colloquium
[세미나: 8월 31일(수), 오전 10시] Prof. Richard Dronskowski, RWTH Aachen University
Title
Extracting Bonds from Bands: COHP and other Chemical-Bonding Tools via LOBSTER
Speaker
Prof. Richard Dronskowski, Chair of Solid-State and Quantum Chemistry, RWTH Aachen University
Education
- 1981–1986 Studies of Chemistry and Physics at the University of Münster
- 1987 Chemistry Diploma with Bernt Krebs and Arndt Simon:
The Crystal Structure of Mn2O7
- 1989 Physics Diploma with Ole Krogh Andersen and Johannes Pollmann:
Calculations of the Electronic Structures of Corner-Sharing M6X8 Clusters
- 1990 Dissertation (s.c.l.) with Arndt Simon at the University of Stuttgart:
Condensed Clusters in Oxides and Arsenides of Molybdenum
- 1995 Habilitation and venia legendi at the University of Dortmund
Professional Experience
- 1991–1992 Visiting Scientist at Cornell University with Roald Hoffmann
- 1992–1996 Senior Scientist at the Max Planck Institute for Solid State Research (Stuttgart) with Arndt Simon
- 1993–1996 Lecturer at the University of Dortmund
- 1997–2005 Chair of Inorganic and Analytical Chemistry at RWTH Aachen University; Director, Institute of Inorganic Chemistry
- 2004 Guest Professor (Quantum-Theoretical Materials Chemistry) at the Center of Interdisciplinary Research of Tōhoku University (Sendai)
- since 2006 Chair of Solid-State and Quantum Chemistry at RWTH Aachen University; Director, Institute of Inorganic Chemistry
- 2013–2017 Director, ab initio Simulation Laboratory for Chemistry and Physics, Jülich-Aachen Research Alliance (JARA-High Performance Computing)
- since 2018 Distinguished Chair Professor, Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic, Shenzhen, China
| Date | Wednesday, August 31st, 2022
| Time | 10:00 ~
| Venue | 33동 228호 (해동 오디토리움)
[Abstract]
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 (molecular) 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 examples, including elemental solids, simple molecules, molecular crystals, perovskites, battery as well as “metavalently” bonded phase-change materials.
| Host | 한승우 교수 (02-880-1541)