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Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
John P. Perdew, Viktor N. Staroverov, Jianmin Tao +1
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simple…
Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
Jianmin Tao, John P. Perdew, Luis Miguel Almeida +2
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more ac…
Quantum Stress Focusing in Descriptive Chemistry
Jianmin Tao, Giovanni Vignale, I. V. Tokatly
We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum s…