Abstract
In order to accurately describe the van der Waals interaction between rare-gas atoms by the density functional theory, we adjusted the exchange-functional developed by Perdew and Wang (PW). The van der Waals interactions of He, Ne, Ar and Kr dimers were investigated. The results clarified that the adjustment improves the overestimation of the interactions by the original PW exchange-functional, providing the qualitatively accurate trend in van der Waals interactions of He, Ne, Ar and Kr dimers. However, we also found that the adjusted functional for He and Ne underestimates the DNA base-stacking interaction between cytosine monomers. This may indicate that the PW exchange-functional requires a further modification or a van der Waals correction in order to give accurate DNA base-stacking interaction.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
