Plasma environmental effects in the atomic structure for simulating x-ray free-electron-laser-heated solid-density matter.

High energy density (HED) matter exists extensively in the Universe, and it can be created with extreme conditions in laboratory facilities such as x-ray free-electron lasers (XFEL). In HED matter, the electronic structure of individual atomic ions is influenced by a dense plasma environment, and one of the most significant phenomena is the ionization potential depression (IPD). Incorporation of the IPD effects is of great importance in accurate modeling of dense plasmas. All theoretical treatments of IPD so far have been based on the assumption of local thermodynamic equilibrium, but its validity is questionable in ultrafast formation dynamics of dense plasmas, particularly when interacting with intense XFEL pulses. A treatment of transient IPD, based on an electronic-structure calculation of an atom in the presence of a plasma environment described by classical particles, has recently been proposed [Phys. Rev. E 103, 023203 (2021)2470-004510.1103/PhysRevE.103.023203], but its application to and impact on plasma dynamics simulations have not been investigated yet. In this work, we extend XMDYN, a hybrid quantum-classical approach combining Monte Carlo and molecular dynamics, by incorporating the proposed IPD treatment into plasma dynamics simulations. We demonstrate the importance of the IPD effects in theoretical modeling of aluminum dense plasmas by comparing two XMDYN simulations: one with electronic-structure calculations of isolated atoms (without IPD) and the other with those of atoms embedded in a plasma (with IPD). At equilibrium, the mean charge obtained in the plasma simulation with IPD is in good agreement with the full quantum-mechanical average-atom model. The present approach promises to be a reliable tool to simulate the creation and nonequilibrium evolution of dense plasmas induced by ultraintense and ultrashort XFEL pulses.