2003/04/07 by Markus Holzmann, M. Holzmann, D. M. Ceperley +3 · 2 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Quantum, superfluid, helium dynamics #cond-mat.str-el
paper · pdf · doi:10.1103/physreve.68.046707
published as Phys. Rev. E 68, 046707:1-15 (2003) · 16 pages, 6 figures
arxiv created 2003/04/07 · openalex publication_date 2003/10/20 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We justify and evaluate backflow three-body wave functions for a two-component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use and the analytical form of the backflow function from different points of view. The resulting wave functions are used in variational and diffusion Monte Carlo calculations of the electron gas and of solid and liquid metallic hydrogen. For the electron gas, the purely analytic backflow and three-body form gives lower energies than those of previous calculations. For bcc hydrogen, analytical and optimized backflow-three-body wave functions lead to energies nearly as low as those from using local density approximation orbitals in the trial wave function. However, compared to wave functions constructed from density functional solutions, backflow wave functions have the advantage of only few parameters to estimate, the ability to include easily and accurately electron-electron correlations, and that they can be directly generalized from the crystal to a disordered liquid of protons.