Kinetic energy functionals and the $N$-representability of the electron pair-density given by the classical map hyper-netted-chain (CHNC) method

Abstract

The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution functions (PDFs) correspond to $N$-representable densities. Comparisons of results from CHNC with quantum Monte Carlo (QMC) and Path Integral Monte Carlo (PIMC) are used to validate the CHNC results. Since the PDFs are sufficient to obtain the equation of state or linear-response properties of electron-ion systems, we apply the CHNC method for fully classical calculations of electron-ion systems in the quantum regime, using hydrogen at 4000K and 350 times the solid density as an example since QMC comparisons are available. We also present neutral pseudo-atom (NPA) calculations which use rigorous density-functional theory (DFT) to reduces the many nuclear problem to an effective one-ion problem. The CHNC PDFs and NPA results agree well with the ion-ion, electron-ion and electron-electron PDFs from QMC, PIMC, or DFT coupled to molecular dynamics simulations where available. The PDFs of a 2D electron-hole system at 5K are given as an example of 2D `warm dense' matter where the electrons and the counter particles (holes) are all in the quantum regime. Basic methods like QMC, PIMC or even DFT become prohibitive while CHNC methods, being independent of the number of particles or the temperature, prove to be easily deployable.