Density-gradient-corrected embedded atom method

Gang Wu, Gang Lu, Carlos J. García-Cervera, and Weinan E
Phys. Rev. B 79, 035124 – Published 28 January 2009

Abstract

Through detailed comparisons between embedded atom method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron-density gradients present. We attribute the observed failures to the violation of the uniform density approximation (UDA) underlying EAM. To remedy the insufficiency of UDA, we propose a gradient-corrected EAM model which introduces gradient corrections to the embedding function in terms of exchange correlation and kinetic energies. Based on the perturbation theory of “quasiatoms” and density-functional theory, the embedding function captures the essential physics missing in UDA and paves the way for developing more transferable EAM potentials. With Voter-Chen EAM potential as an example, we show that the gradient corrections can significantly improve the transferability of the potential.

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  • Received 22 December 2008

DOI:https://doi.org/10.1103/PhysRevB.79.035124

©2009 American Physical Society

Authors & Affiliations

Gang Wu1,*, Gang Lu1,†, Carlos J. García-Cervera2, and Weinan E3

  • 1Department of Physics and Astronomy, California State University Northridge, Northridge, California 91330-8268, USA
  • 2Mathematics Department, University of California–Santa Barbara, Santa Barbara, California 93106, USA
  • 3Department of Mathematics, Princeton University, Princeton, New Jersey 08544-1000, USA

  • *wugaxp@gmail.com
  • ganglu@csun.edu

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Vol. 79, Iss. 3 — 15 January 2009

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