KelbgLIP: Program implementation of the high-temperature Kelbg density matrix for path integral and molecular dynamics simulations with long-range Coulomb interaction

In this paper, we present the KelbgLIP code to implement the previously obtained analytical density matrix that includes Coulomb long-range interactions. The method is based on the work of G. Kelbg, who derived a high temperature density matrix for the Coulomb potential. To include all long-range in...

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Veröffentlicht in:	Computer physics communications Jg. 305; S. 109326
Hauptverfasser:	Demyanov, G.S., Levashov, P.R.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.12.2024
Schlagworte:	Density matrix Ewald potential Kelbg pseudopotential Long-range interactions Path integral Monte Carlo Path integral Monte Carlo Density matrix Kelbg pseudopotential Long-range interactions Ewald potential
ISSN:	0010-4655
Online-Zugang:	Volltext
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