title: Pseudoatom molecular dynamics.
abstract: An approach to simulating warm and hot dense matter that combines density-functional-theory-based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The method, which we call pseudoatom molecular dynamics, can be applied to single-component or multicomponent plasmas. It gives equation of state and self-diffusion coefficients with an accuracy comparable to orbital-free molecular dynamics simulations but is computationally much more efficient.
authors: Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
authors: C E
authors: CE
authors: Starrett
authors: Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
authors: J
authors: J
authors: Daligault
authors: Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545, USA.
authors: D
authors: D
authors: Saumon