The classical‐map hyper‐netted‐chain (CHNC) method and associated novel density‐functional techniques for warm dense matter

Abstract

AbstractThe advent of short‐pulse lasers, nanotechnology, as well as shock‐wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations, electron correlations, as well as bound states, continuum states, partial degeneracies and quasi‐equilibrium systems need to be addressed. Bogoliubov's ideas of timescales can be used to discuss the quasi‐thermodynamics of nonequilibrium systems. A rigorous approach to the associated many‐body problem turns out to be the computation of the underlying pair‐distribution functions gee, gei, and gii, that directly yield nonlocal exchange‐correlation potentials, free energies etc., valid within the timescales of each evolving system. An accurate classical map of the strongly‐quantum uniform electron‐gas problem given by Dharma‐wardana and Perrot is reviewed. This replaces the quantum electrons at T = 0 by an equivalent classical fluid at a finite temperature Tq, and having the same correlation energy. The classical map is used with classical molecular dynamics (CMMD) or hyper‐netted‐chain integral equations (CHNC) to determine the pair‐distribution functions (PDFs), and hence their thermodynamic and linear transport properties. The CHNC is very efficient for calculating the PDFs of uniform systems, while CMMD is more adapted to nonuniform systems. Applications to 2D and 3D quantum fluids, Si metal‐oxide‐field‐effect transistors, Al plasmas, shock‐compressed deuterium, two‐temperature plasmas, pseudopotentials, as well as calculations for parabolic quantum dots are reviewed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012