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Optimized exchange and correlation semilocal functional for the calculation of energies of formation

R. Sarmiento-Pérez, S. Botti, M. Marques

Journal of Chemical Theory and Computation, 11, 3844–3850, (2015)

DOI: 10.1021/acs.jctc.5b00529

Download: BibTEX

We present a semiempirical exchange-correlation functional for density functional theory tailored to calculate energies of formation of solids. It has the same form of a Perdew–Burke–Ernzerhof functional, but three parameters have been fitted to reproduce experimental energies of formation of a representative set of binaries. The quality of the obtained functional has then been assessed for a control set of binary and ternary compounds. Our functional succeeds in reducing the error of the Perdew–Burke–Ernzerhof generalized gradient approximation for energies of formation by a factor of 2. Furthermore, this result is achieved preserving the quality of the optimized geometry.

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{"type":"article", "name":"r.sarmiento-pérez20158", "author":"R. Sarmiento-Pérez and S. Botti and M. Marques", "title":"Optimized exchange and correlation semilocal functional for the calculation of energies of formation", "journal":"Journal of Chemical Theory and Computation", "volume":"11", "OPTnumber":"8", "OPTmonth":"8", "year":"2015", "OPTpages":"3844–3850", "OPTnote":"", "OPTkey":"approximation; chemical calculations; energy; exchange-correlation functionals; transition metals", "DOI":"10.1021/acs.jctc.5b00529"}
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