FULL CHARGE-DENSITY SCHEME WITH A KINETIC-ENERGY CORRECTION - APPLICATION TO GROUND-STATE PROPERTIES OF THE 4D METALS

We present a full charge-density technique to evaluate total energies from the output of self-consistent linear muffin-tin orbitals (LMTO) c alculations in the atomic-sphere approximation (ASA). The Coulomb ener gy is calculated exactly from the complete, nonspherically symmetric c harge density defined within nonoverlapping, space-filling Wigner-Seit z cells; the exchange-correlation energy is evaluated by means of the local-density approximation or the generalized gradient approximation applied to the complete charge-density; and the ASA kinetic energy is corrected for the nonspherically symmetric charge density by a gradien t expansion. The technique retains most of the simplicity and the comp utational efficiency of the LMTO-ASA method, and calculations of atomi c volumes and elastic constants of the 4d elements show that it has th e accuracy of full-potential methods.