TY - JOUR
T1 - Density-gradient-corrected embedded atom method
AU - Wu, Gang
AU - Lu, Gang
AU - García-Cervera, Carlos J.
AU - Weinan, E. W.
N1 - Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2009/1/5
Y1 - 2009/1/5
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevB.79.035124
DO - 10.1103/PhysRevB.79.035124
M3 - Article
AN - SCOPUS:60949096910
VL - 79
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 3
M1 - 035124
ER -