Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals

L. Vitos, J. Kollár, H. L. Skriver

Research output: Contribution to journalArticle

84 Citations (Scopus)

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 languageEnglish
Pages (from-to)13521-13527
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number20
Publication statusPublished - May 15 1997

Fingerprint

Charge density
Kinetic energy
Ground state
kinetic energy
Metals
ground state
Tin
approximation
metals
tin
Orbital calculations
Local density approximation
Elastic constants
orbitals
Computational efficiency
gradients
energy
elastic properties
expansion
output

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 55, No. 20, 15.05.1997, p. 13521-13527.

Research output: Contribution to journalArticle

@article{61e279472c184873b2ebe67a1cd36207,
title = "Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals",
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.",
author = "L. Vitos and J. Koll{\'a}r and Skriver, {H. L.}",
year = "1997",
month = "5",
day = "15",
language = "English",
volume = "55",
pages = "13521--13527",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Physical Society",
number = "20",

}

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 -