Geodesic
The application of Schommers scheme for the calculation of effective pair potential in NPT ensemble
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 106-113

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An algorithm for effective pair potential obtaining was elaborated. It is based on Schommers scheme and molecular dynamics simulation in NPT ensemble. An effective pair potential for liquid iron near its melting point was calculated. Peculiarity of the new scheme allowed us to obtain an effective potential which could reproduce both structure and density of the system.
Keywords: effective pair potential, computer simulation, disordered systems, molecular dynamics.
Mots-clés : liquid structure 
@article{VYURM_2011_4_a16,
     author = {V. A. Starukhin and A. A. Mirzoev and A. G. Vorontsov},
     title = {The application of {Schommers} scheme for the calculation of effective pair potential in {NPT} ensemble},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {106--113},
     publisher = {mathdoc},
     number = {4},
     year = {2011},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2011_4_a16/}
}
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V. A. Starukhin; A. A. Mirzoev; A. G. Vorontsov. The application of Schommers scheme for the calculation of effective pair potential in NPT ensemble. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 4 (2011), pp. 106-113. http://geodesic.mathdoc.fr/item/VYURM_2011_4_a16/