arXiv subjects
Publications and source records attributed to V. R. Saunders.
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to numerical approximations and also explore the use of finite temperature density functional theory. We demonstrate that fully converged calculations reproduce cohesive properties, elastic constants, band structure, and surface energies in full agreement with experimental data and, where available, previous calculations.