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Advanced correlation functionals: Application to bulk materials and localized systems (Articolo in rivista)

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Advanced correlation functionals: Application to bulk materials and localized systems (Articolo in rivista) (literal)

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Garcia-Gonzalez, P; Fernandez, JJ; Marini, A; Rubio, A (2007)
Advanced correlation functionals: Application to bulk materials and localized systems
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Univ Nacl Educ Distancia, Dept Fis Fundamental, E-28080 Madrid, Spain; Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy; Ist Nazl Fis Mat, ETSF, I-00133 Rome, Italy; Univ Pais Vasco, Ctr Mixto, CSIC, Dept Fis Mat, E-20018 Donostia San Sebastian, Spain; DIPC, E-20018 Donostia San Sebastian, Spain (literal)

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Advanced correlation functionals: Application to bulk materials and localized systems (literal)

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Time-dependent density functional theory (TDDFT) is an efficient method to evaluate excited-state properties of electron systems. However, it is not so well-known that it also provides a very accurate prescription to obtain correlation energies by using the so-called adiabatic connection fluctuation dissipation theorem (ACFDT). In this paper we present a detailed study of the ACFDT performance in bulk solids and jellium clusters. These results confirm the reliability of the ACFDT scheme and pave the way to future applications where standard implementations of the Kohn-Sham density functional theory dramatically fail, in particular to weakly bound systems and van der Waals complexes. (literal)

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