Fully local orbital-free calculation of electronic structure using pseudopotentials

An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas-Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the electronic density and the total energy is linear in the number of atoms. A first order estimate of Kohn-Sham orbitals using the effective potential from the orbital-free calculation and wavelets as basis set is also given. Numerical results are shown for several homonuclear and heteronuclear metallic clusters. The atomic structure of medium size sodium clusters was obtained minimizing the orbital-free energy by varying the nuclear coordinates using a simulated annealing procedure.