Accurate evaluation of the interstitial KKR Green function
نویسندگان
چکیده
منابع مشابه
Accurate evaluation of the interstitial KKR Green function.
It is shown that the Brillouin zone integral for the interstitial KKR Green function can be evaluated accurately by taking proper care of the free-electron singularities in the integrand. The proposed method combines two recently developed methods, a supermatrix method and a subtraction method. This combination appears to provide a major improvement compared with an earlier proposal based on th...
متن کاملOF THE MONTH Forces and Lattice Relaxations Calculated by aFull - Potential KKR - Green ' s Function
In this review we demonstrate that a recently developed full-potential KKR-Green's function method allows an eecient calculation of forces and lattice relaxations in transition metals. The forces can be readily evaluated by the ionic Hellmann-Feynman theorem, while the Green's functions for shifted positions can be obtained by angular momentum transformations. As applications we calculate the l...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1996
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.54.4531