A GRID-FREE DFT IMPLEMENTATION OF NONLOCAL FUNCTIONALS AND ANALYTICALENERGY DERIVATIVES

We have previously developed a grid-free approach to implement local d ensity functionals based entirely on matrix representations of operato rs known from conventional electronic structure methods (Y.C. Zheng an d J. Almlof, Chem. Phys. Lett., 214 (1993) 397). In this article we pr esent a scheme to implement non-local gradient corrected functionals a nd analytical energy derivatives of density functional theory. The res ults obtained show that our grid-free DFT approach is indeed a viable alternative to these grid-based methods.