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Optimized Exchange and Correlation Functional for the Calculation of Energies of Formation

Authors: R. Sarmiento-Pérez, S. Botti, and M.A.L. Marques

Ref.: J. Chem. Theory Comput. 11, 3844-3850 (2015)

Abstract: We develop a semi-empirical exchange-correlation functional for density functional theory tailored to calculate cohesive energies of solids. This functional has the form of a Perdew-Burke-Ernzerhof functional, but with three parameters fitted to reproduce experimental cohesive energies of a selected set of materials. The quality of the obtained functional was then assessed for a control set. Our functional manages to reduce the error of the Perdew-Burke-Ernzerhof generalized gradient approximation by roughly a factor of two. Furthermore, this is achieved without compromising the quality of the geometry.

Citations: 13 (Google scholar)

DOI: 10.1021/acs.jctc.5b00529

Bibtex:

@article{Sarmiento_P_rez_2015,
	doi = {10.1021/acs.jctc.5b00529},
	url = {https://doi.org/10.1021%2Facs.jctc.5b00529},
	year = 2015,
	month = {jul},
	publisher = {American Chemical Society ({ACS})},
	volume = {11},
	number = {8},
	pages = {3844--3850},
	author = {Rafael Sarmiento-P{\'{e}}rez and Silvana Botti and Miguel A. L. Marques},
	title = {Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation},
	journal = {Journal of Chemical Theory and Computation}
}