Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional
Permanent link to this recordhttp://hdl.handle.net/20.500.12613/8388
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AbstractAccurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonly-used semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearly-exact conditions related to the exchange-correlation energy and the associated hole, leading to an improved description of the short- as well as intermediate-range van der Waals interactions.
CitationYuxiang Mo, Hong Tang, Arun Bansil, and Jianmin Tao , "Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional", AIP Advances 8, 095209 (2018) https://doi.org/10.1063/1.5050241
Citation to related workAmerican Institute of Physics
Has partAIP Advances, Vol. 8
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