## Summary

Exciting experiments in ultracold neutral plasmas, laser-matter interaction, charged particle stopping, mixing under extreme conditions etc., at academic facilities or at even larger facilities such as the National Ignition Facility, Z machine or the Linac Coherent Light Source, have necessitated the need for models that can simulate these systems at large length- and time-scales. This thesis summarizes my research work, falling within the category of computational plasma physics, aimed at... Show moreExciting experiments in ultracold neutral plasmas, laser-matter interaction, charged particle stopping, mixing under extreme conditions etc., at academic facilities or at even larger facilities such as the National Ignition Facility, Z machine or the Linac Coherent Light Source, have necessitated the need for models that can simulate these systems at large length- and time-scales. This thesis summarizes my research work, falling within the category of computational plasma physics, aimed at three aspects: effective quantum potentials based method for non-equilibrium quantum electron dynamics at scale, efficient force calculation method for molecular dynamics simulation with screened Coulomb interactions, and an avenue based on compressed gases for creation of laboratory-scale tunable strongly coupled plasmas as a platform for understanding large-scale experiments. 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, PRA 21, 834 (1980)], 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 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 semi-classical 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. Efficient force calculation methods are needed for molecular dynamics simulation with medium-range interactions. Such interactions occur in a wide range of systems, including charged-particle systems with varying screening lengths. We generalize the Ewald method to charged systems described by interactions involving an arbitrary dielectric response function. We provide an error estimate and optimize the generalization to find the break-even parameters that separate a neighbor list-only algorithm from the particle-particle particle-mesh (PPPM) algorithm. We examine the implications of different choices of the screening length for the computational cost of computing the dynamic structure factor. We then use our new method in molecular dynamics simulations to compute the dynamic structure factor for a model plasma system and examine the wave-dispersion properties of this system. Laboratory-scale non-ideal plasmas with controllable properties over a wide range of densities below solid density are needed for understanding large-scale plasma experiments. Based on a suite of molecular dynamics simulations, we propose a general paradigm for producing such controllable non-ideal plasmas. We simulated the formation of non-equilibrium plasmas from photoionized, cool gases that are spatially precorrelated through neutral-neutral interactions that are important at moderate to high pressures. We examined the plasma-formation process over orders-of-magnitude variations in the initial gas pressure to characterize variations in several physical properties, including Coulomb collisional rates, partial pressures, screening strengths, continuum lowering, interspecies Coulomb coupling, electron degeneracy and ionization states. We find that variations in the initial gas pressure lead to controllable variations in a wide range of plasma properties, including the equation of state, collisional processes, atomic processes and basic plasma properties (coupling, screening and degeneracy). This paradigm has significant advantages over solid-density experiments because the collisional, collective and recombination timescales are reduced by a factor of 3 to 10, potentially broadening the efficacy of diagnostics. The paradigm also has advantages over ultracold plasma experiments because the trapping and cooling phases are avoided. Show less