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  5. Exchange-correlation functionals with broad accuracy for chemistry and physics

Exchange-correlation functionals with broad accuracy for chemistry and physics

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：slim_ning
【摘 要】
：
The accuracy of Kohn-Sham density functional theory depends on the exchangecorrelation functional.Local functionals(depending on only the density(ρ),density gradient(grad),and possibly kinetic energy
【作 者】
：
Haoyu S.Yu Xiao He Donald G.Truhlar 
【机 构】
：
Department of Chemistry and Inorganometallic Catalyst Design Center,University of Minnesota,U.S.A
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
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The accuracy of Kohn-Sham density functional theory depends on the exchangecorrelation functional.Local functionals(depending on only the density(ρ),density gradient(grad),and possibly kinetic energy density(τ) have been popular because of their low cost and simplicity,but the most successful functionals for chemistry have involved nonlocal Hartree-Fock exchange(HFX).
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