M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Year: 2011
Type: article
Abstract: Local approximations to the exchange-correlation functional are of special interest because of their cost advantages and their useful accuracy for efficient calculations on systems (such as many transition metal catalysts) with significant multiconfigurational wave function character. We present a meta-GGA exchange-correlation functional, called M11-L, that employs dual-range local exchange to provide broad accuracy for both single-configurational and multiconfigurational molecules and for solid-state lattice constants. Also notable is the high accuracy (for a local functional) for chemical reaction barrier heights. The mean unsigned error on a broad chemistry database of 338 energetic data is lower than that for any other known functional, even hybrid functionals and range-separated hybrid functionals. This success shows that the dependence of the exchange energy density on interelectronic distance is quite different at short-range and long-range, and it establishes a new standard for the limit of what can be achieved with a local exchange-correlation functional.
DOI: 10.1021/jz201525m
Authors: Roberto Peverati, Donald G. Truhlar
Institutions: University of Minnesota, University of Minnesota System
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funder: National Science Foundation
OpenAlex ID: W2328198700