Backflow correlations for the electron gas and metallic hydrogen

M. Holzmann, D. M. Ceperley, C. Pierleoni, and K. Esler
Phys. Rev. E 68, 046707 – Published 20 October 2003
PDFExport Citation

Abstract

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.

  • Received 7 April 2003

DOI:https://doi.org/10.1103/PhysRevE.68.046707

©2003 American Physical Society

Authors & Affiliations

M. Holzmann1,2, D. M. Ceperley2,3, C. Pierleoni3,4, and K. Esler2

  • 1Laboratoire de Physique Théorique des Liquides, UMR 7600 du CNRS, Université Pierre et Marie Curie, Boîte 121, 4 Place Jussieu, F-75252 Paris, France
  • 2University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
  • 3CECAM, ENS, 46 allee d’Italie, F-69364 Lyon, France
  • 4INFM and Department of Physics, University of L’Aquila, Via Vetoio, I-67010 L’Aquila, Italy

References (Subscription Required)

Click to Expand
Issue

Vol. 68, Iss. 4 — October 2003

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review E

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×