Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism

摘要: A new approach for solving the Hohenberg-Kohn-Sham density-functional equations atomic clusters of moderate size and arbitrary symmetry is described. basis set introduced in spirit LCMTO (linear combination muffin-tin orbitals) method Andersen with a (phi,phi-dot) form inside each sphere. However, advantageous features conventional linear-combination-of-atomic-orbitals are brought by introducing only atomiclike orbital tails region outside spheres. The ''common-kappa'' approximation cellular partitioning abandoned; this it becomes necessary to carry out some three-dimensional integrations. Techniques which allow all integrals contributing secular matrix total energy be evaluated either semianalytically or Gaussian integration smooth functions. Preliminary results H/sub 2/ O/sub demonstrate practicality scheme.