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.
Advanced correlation functionals: Application to bulk materials and localized systems
Marini A;
2007
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
