### Abstract

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.

Original language | English |
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Journal | Physical Review B |

Volume | 55 |

Issue number | 20 |

Pages (from-to) | 13521-13527 |

ISSN | 2469-9950 |

DOIs | |

Publication status | Published - 1997 |

### Bibliographical note

Copyright (1997) by the American Physical Society.### Keywords

- ELASTIC-CONSTANTS
- SPACE-FILLING CELLS
- SURFACE-ENERGY
- ELECTRON-GAS
- SI
- CUBIC TRANSITION-METALS
- CRYSTALS
- BAND
- APPROXIMATIONS
- TIN-ORBITAL METHOD

## Cite this

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