Abstract
We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs.
Citation Formats
Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A.
Ab initio pair potentials for FCC metals: An application of the method of Moebius transform.
IAEA: N. p.,
1991.
Web.
Mookerjee, A, Nanxian, Chen, Kumar, V, & Satter, M A.
Ab initio pair potentials for FCC metals: An application of the method of Moebius transform.
IAEA.
Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A.
1991.
"Ab initio pair potentials for FCC metals: An application of the method of Moebius transform."
IAEA.
@misc{etde_10118579,
title = {Ab initio pair potentials for FCC metals: An application of the method of Moebius transform}
author = {Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A}
abstractNote = {We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs.}
place = {IAEA}
year = {1991}
month = {Oct}
}
title = {Ab initio pair potentials for FCC metals: An application of the method of Moebius transform}
author = {Mookerjee, A, Nanxian, Chen, Kumar, V, and Satter, M A}
abstractNote = {We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs.}
place = {IAEA}
year = {1991}
month = {Oct}
}