### 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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Pages (from-to) | 13521-13527 |

Number of pages | 7 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 55 |

Issue number | 20 |

Publication status | Published - May 15 1997 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*55*(20), 13521-13527.

**Full charge-density scheme with a kinetic-energy correction : Application to ground-state properties of the 4d metals.** / Vitos, L.; Kollár, J.; Skriver, H. L.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 55, no. 20, pp. 13521-13527.

}

TY - JOUR

T1 - Full charge-density scheme with a kinetic-energy correction

T2 - Application to ground-state properties of the 4d metals

AU - Vitos, L.

AU - Kollár, J.

AU - Skriver, H. L.

PY - 1997/5/15

Y1 - 1997/5/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001527555&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001527555&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001527555

VL - 55

SP - 13521

EP - 13527

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 20

ER -