### Abstract

The convergence properties of both APW wavefunctions and various matrix elements calculated from these wavefunctions have been studied using Cu and Gd metals as examples. The authors find that s-p-like states converge much faster than d-like states in local properties (e.g. the discontinuity in slope at the muffin-tin sphere radius); surprisingly however, even the d-like states converge rapidly for integrated properties (e.g. the charge density and optical matrix elements). The authors conclude that for the materials and matrix elements studied, there is no need to utilize methods involving the matching of basis function derivatives at the APW sphere boundary; and that matrix elements can converge faster than the energy eigenvalue using the wavefunctions from the standard APW method.

Original language | English |
---|---|

Article number | 009 |

Pages (from-to) | 2294-2299 |

Number of pages | 6 |

Journal | Journal of Physics C: Solid State Physics |

Volume | 6 |

Issue number | 14 |

DOIs | |

Publication status | Published - 1973 |

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### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

### Cite this

*Journal of Physics C: Solid State Physics*,

*6*(14), 2294-2299. [009]. https://doi.org/10.1088/0022-3719/6/14/009

**Convergence properties of APW wavefunctions and matrix elements.** / Harmon, B. N.; Koelling, D. D.; Freeman, Arthur J.

Research output: Contribution to journal › Article

*Journal of Physics C: Solid State Physics*, vol. 6, no. 14, 009, pp. 2294-2299. https://doi.org/10.1088/0022-3719/6/14/009

}

TY - JOUR

T1 - Convergence properties of APW wavefunctions and matrix elements

AU - Harmon, B. N.

AU - Koelling, D. D.

AU - Freeman, Arthur J

PY - 1973

Y1 - 1973

N2 - The convergence properties of both APW wavefunctions and various matrix elements calculated from these wavefunctions have been studied using Cu and Gd metals as examples. The authors find that s-p-like states converge much faster than d-like states in local properties (e.g. the discontinuity in slope at the muffin-tin sphere radius); surprisingly however, even the d-like states converge rapidly for integrated properties (e.g. the charge density and optical matrix elements). The authors conclude that for the materials and matrix elements studied, there is no need to utilize methods involving the matching of basis function derivatives at the APW sphere boundary; and that matrix elements can converge faster than the energy eigenvalue using the wavefunctions from the standard APW method.

AB - The convergence properties of both APW wavefunctions and various matrix elements calculated from these wavefunctions have been studied using Cu and Gd metals as examples. The authors find that s-p-like states converge much faster than d-like states in local properties (e.g. the discontinuity in slope at the muffin-tin sphere radius); surprisingly however, even the d-like states converge rapidly for integrated properties (e.g. the charge density and optical matrix elements). The authors conclude that for the materials and matrix elements studied, there is no need to utilize methods involving the matching of basis function derivatives at the APW sphere boundary; and that matrix elements can converge faster than the energy eigenvalue using the wavefunctions from the standard APW method.

UR - http://www.scopus.com/inward/record.url?scp=33744581673&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33744581673&partnerID=8YFLogxK

U2 - 10.1088/0022-3719/6/14/009

DO - 10.1088/0022-3719/6/14/009

M3 - Article

VL - 6

SP - 2294

EP - 2299

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 14

M1 - 009

ER -