Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 8, Pages 3844-3850Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00529
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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 Emzerhof 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 Emzerhof generalized gradient approximation for energies of formation by a factor of 2. Furthermore, this result is athieved preserving the quality of the optimized geometry.
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