Atomic bound state and scattering properties of effective momentum-dependent potentials

作者：Dharuman Gautham; Verboncoeur John; Christlieb Andrew; Murillo Michael S

来源：Physical Review E, 2016, 94(4): 043205.

DOI：10.1103/PhysRevE.94.043205

Effective classical dynamics provide a potentially powerful avenue for modeling large-scale dynamical quantum systems. We have examined the accuracy of a Hamiltonian-based approach that employs effective momentum-dependent potentials (MDPs) within a molecular-dynamics framework through studies of atomic ground states, excited states, ionization energies, and scattering properties of continuum states. Working exclusively with the Kirschbaum-Wilets (KW) formulation with empirical MDPs [C. L. Kirschbaum and L. Wilets, Phys. Rev. A 21, 834 (1980)], optimization leads to very accurate ground-state energies for several elements (e.g., N, F, Ne, Al, S, Ar, and Ca) relative to Hartree-Fock values. The KW MDP parameters obtained are found to be correlated, thereby revealing some degree of transferability in the empirically determined parameters. We have studied excited-state orbits of electron-ion pair to analyze the consequences of the MDP on the classical Coulomb catastrophe. From the optimized ground-state energies, we find that the experimental first- and second-ionization energies are fairly well predicted. Finally, electron-ion scattering was examined by comparing the predicted momentum transfer cross section to a semiclassical phase-shift calculation; optimizing the MDP parameters for the scattering process yielded rather poor results, suggesting a limitation of the use of the KW MDPs for plasmas.

• 出版日期2016-10-24
• 单位Los Alamos