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First principles molecular dynamics simulation of liquid rubidium |
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| Authors: | Benedito Jos Costa Cabral Jos Luí s Martins |
| Affiliation: | aDepartamento de Quimica, Faculdade de Ciências, Universidade de Lisboa, Lisboa, Portugal bCFMC, Av. Prof. Gama Pinto 2, 1699 Lisboa, Portugal cDepartamento de Fisica, Instituto Superior Técnico, Lisboa, Portugal dINESC. R. Alves Redol 9, 1017 Lisboa, Portugal |
| Abstract: | We present a first principles molecular dynamics simulation of liquid rubidium. The atomic forces are obtained from a quantum mechanical calculation of its electronic structure within the local density approximation of the density functional formalism and using the pseudopotential plane-wave method. We compare our results with the structure and dynamics predicted by classical molecular dynamics simulations. |
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