We present a full charge-density technique to evaluate total energies from the output of self-consistent linear muffin-tin orbitals (LMTO) calculations in the atomic-sphere approximation (ASA). The Coulomb energy is calculated exactly from the complete, nonspherically symmetric charge density defined within nonoverlapping, space-filling Wigner-Seitz 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 gradient expansion. The technique retains most of the simplicity and the computational efficiency of the LMTO-ASA method, and calculations of atomic volumes and elastic constants of the 4d elements show that it has the accuracy of full-potential methods.
Bibliographical noteCopyright (1997) by the American Physical Society.
- SPACE-FILLING CELLS
- CUBIC TRANSITION-METALS
- TIN-ORBITAL METHOD
Vitos, L., Kollár, J., & Skriver, H. L. (1997). Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals. Physical Review B, 55(20), 13521-13527. https://doi.org/10.1103/PhysRevB.55.13521