Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

The optimized effective potential method

The optimized effective potential method of density functional theory: Applications to atomic and molecular systems

✍ T. Grabo; E. K. U. Gross 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB 👁 2 views

Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The