276 citations · 667 across the 7 of their papers we have counts for
8 papers
Can time-dependent density functional theory predict the excitation energies of conjugated polymers?
Jianmin Tao, Sergei Tretiak, Jian-Xin Zhu
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation fo…
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…
Performance of a non-empirical meta-GGA density functional for excitation energies
Jianmin Tao, Sergei Tretiak, Jian-Xin Zhu
It is known that the adiabatic approximation in time-dependent density functional theory usually provides a good description of low-lying excitations of molecules. In the present w…
Exact-exchange energy density in the gauge of a semilocal density functional approximation
Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria +1
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal fu…