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Balanced and broadly-normed meta-generalized gradient approximation

Wang, Yanyong et al.
arXiv (All) · Papers
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chemical-physicsmaterials-science
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic ener
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