第107回フロンティア材料研究所講演会 (Professor Richard Dronskowski)
| 開催日時 | 2019年08月09日 15:00 -16:30 |
|---|---|
| 開催場所 | R2棟1F オープンコミュニケーションスペース1 |
| 主催 | フロンティア材料研究所 |
| 連絡先 | 東・山本研 山本隆文（5360） |
プログラム等
講師： Professor Richard Dronskowski
（Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, Aachen, Germany）
演題： New Aspects of Chemical Bonding in Solids using Orbitals and Plane Waves
講演概要：
Population analysis as imagined by Mulliken (1955) has held a prominent place in quantum chemistry for decades already. Likewise, periodic bonding indicators such as COOP (introduced in 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 PAW pseudopotential data to local bases built from contracted STOs, as implemented in the LOBSTER code (www.cohp.de), and it also allows for other tools like the density-of-energy (DOE) and well-established quantum-chemical descriptors such as Mulliken or Löwdin charges. All that will be illustrated, using essentially non-mathematical reasoning, from recent examples such as carbon (nanotube), 4f hexaborides, Ge4Se3Te, In2Se3, Pb2Si5N8, and Na2He.
References：
LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT, S. MAINTZ, V. L. DERINGER, A. L. TCHOUGRÉEFF, R. DRONSKOWSKI, J. Comput. Chem. 2016, 37, 1030–1035
