Strong correlation in surface chemistry. Issue 5 (13th April 2017)

• Record Type: Journal Article
• Authors: Janesko, Benjamin G.
• Is Part Of: Molecular simulation. Volume 43:Issue 5/6(2017)
• Page Start: 394
• Page End: 405
• Publication Date: 2017-04-13
• Subjects: Density functional theory -- surface chemistry -- bond breaking -- strong correlation -- heterogeneous catalysis; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2016.1261136
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract : Density functional theory (DFT) simulations of surface chemistry have emerged as a valuable complement to experiment. However, standard DFT methods do not always accurately model the 'strong' electron correlation effects seen in stretched covalent bonds. Such systems' ground-state wavefunctions are not well-described by single molecular orbital configurations. I review some of the challenges of strong correlation, and some methods used to simulate it in surface chemistry. I also use the electron delocalisation range function EDR( ), which quantifies the extent to which electrons at point delocalise over distance d, to highlight how a nearby metal cluster affects strong correlation in a dissociating covalent bond.