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oai:uvadoc.uva.es:10324/25202021-07-06T08:33:31Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

González Fernández, David José González Tesedo, Luis Enrique López Rodríguez, José Manuel Stott, Malcolm J. Dinámica molecular Producción Científica The static and dynamic structure of liquid Al is studied using the orbital free ab initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T=943 and 1323 K, for which x-ray and neutron scattering data are available. A kinetic-energy functional which fulfills a number of physically relevant conditions is employed, along with a local first-principles pseudopotential. In addition to a comparison with experiment, we also compare our ab initio results with those obtained from conventional molecular-dynamics simulations using effective interionic pair potentials derived from second-order pseudopotential perturbation theory. 2013-03-19 2013-03-19 2002 info:eu-repo/semantics/article Physical Review B, v. 65, n. 18, (2002) p. 1-13 http://uvadoc.uva.es/handle/10324/2520 10.1103/PhysRevB.65.184201 1 18 13 Physical Review B 65 eng http://link.aps.org/doi/10.1103/PhysRevB.65.184201 info:eu-repo/semantics/restrictedAccess © Todos los derechos reservados The American Physical Society