ELFT HÍRADÓ

[Andor Kormanyos <andor.kormanyos AT gmail.com>]

ELTE Fizika Intézet / Institute of Physics


ORTVAY KOLLOKVIUM / ORTVAY COLLOQUIUM
(https://physics.elte.hu/ortvayseminar)


Thursday, 25th November  2021, 15:00

/Hybrid format:/**

Pócza Jenő Classroom,  Physics Building 1.71
Pázmány Péter sétány 1/A, 1117 Budapest

and Microsoft Teams:

https://teams.microsoft.com/l/meetup-join/19%3abb2aa326aeab49a889d4d68afeb15f66%40thread.tacv2/1637139102160?context=%7b%22Tid%22%3a%22b366dbcd-4fc3-4451-82d2-e239564302c3%22%2c%22Oid%22%3a%22560bcc66-85b7-4700-9055-41903a3659ca%22%7d



A joint event of the Institute of Physics and Institute of Chemistry of 
Eötvös Loránd University:


     Richard  Dronskowski (RWTH Aachen University)


     LOBSTER: Chemical-Bonding Information from Plane Waves (and Orbitals)


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 as COOP (introduced in 1983) and its density-functional 
theory equivalent COHP (from 1993)
have been helpful, the latter carried out using local-basis codes such 
as LMTO. Such 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, 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. All that will be illustrated, using
essentially non-mathematical reasoning, from a variety of recent 
chemical examples.


Best regards,
Andor Kormányos
coordinator