报告题目：LOBSTER: Chemical-Bonding Information from Plane Waves

报告人：Richard Dronskowski，Chair of Solid-State and Quantum Chemistry, RWTH Aachen University, and Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic.

报告时间：2019年9月13日（星期五）上午10:00

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：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 practically Hilbert-complete 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, the latter no longer being basis-set dependent. All that will be illustrated, using essentially non-mathematical reasoning, from various recent examples including molecules, typical solid-state compounds, phase-change materials, novel nitrides, and the very first helium compound.

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

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