Population analysis holds a prominent place in quantum chemistry, in particular for the solid state where periodic bonding indicators such as Crystal Orbital Overlap Population (COOP) [1] and Crystal Orbital Hamilton Population (COHP) [2] have been helpful tools for chemical understanding using local-basis approaches such as extended Hückel or tight-binding LMTO-ASA. While plane-wave pseudopotential/PAW packages offer other computational advantages, however, they lack locality, so the aforementioned concepts were so far unavailable. Nonetheless, local information can be reconstructed to yield projected COOPs and COHPs [3], and one may also generate an analytical framework to transfer PAW functions to a localized basis built from Slater-type orbitals. Thus, the projected analogues to the density-of-states (DOS), COOP and COHP are readily available, and they have been implemented in the computer program LOBSTER (www.cohp.de) [4] to derive all of the aforementioned chemical-bonding quantities from PAW calculations. By doing so, not only close-packed solids but also nano-objects, surfaces, amorphous matter, (H-bonded) molecules etc. can be analyzed using the same framework. [1] T. Hughbanks, R. Hoffmann, J. Am. Chem. Soc. 1983, 105, 3528. [2] R. Dronskowski, P. E. Blöchl, J. Phys. Chem. 1993, 97, 8617. [3] V. L. Deringer, A. L. Tchougréeff, R. Dronskowski, J. Phys. Chem. A 2011, 115, 5461. [4] S. Maintz, V. L. Deringer, A. L. Tchougréeff, R. Dronskowski, J. Comput. Chem. 2013, 34, 2557

Chemical bonding (in solids) from local orbitals and plane waves

251st National Meeting (2016)

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