Accurate description of van der Waals complexes by density functional theory including empirical corrections

Toward the description of van der Waals

Toward the description of van der Waals interactions within density functional theory

✍ Lein, M.; Dobson, J. F.; Gross, E. K. U. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 201 KB 👁 2 views

On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R y6 behavior. We have calculated the corresponding van der Waals coefficient