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The Ground State Correlation Energy of the Random Phase Approximation from a Ring Coupled Cluster Doubles Approach
Gustavo E. Scuseria, Thomas M. Henderson, Danny C. Sorensen
We present an analytic proof demonstrating the equivalence between the Random Phase Approximation (RPA) to the ground state correlation energy and a ring-diagram simplification of…
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…
Half-metallic zigzag carbon nanotube dots
Oded Hod, Gustavo E. Scuseria
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we…
Analytical infrared intensities for periodic systems with local basis sets
Artur F. Izmaylov, Gustavo E. Scuseria
We report a method for the efficient evaluation of analytic infrared (IR) intensities within generalized Kohn-Sham density functional theory using Gaussian orbitals and periodic bo…
Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study
Noa Marom, Oded Hod, Gustavo E. Scuseria +1
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, an…