Jianmin Tao

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We constr...

Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

We present the case for the nonempirical construction of density functional approximations for the exchange-correlation energy by the traditional method of “constraint satisfact...

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 common e...

Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. <b>119</b>, 12129 (2003)]