Optimization of inhomogeneous electron correlation factors in periodic solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 15, 2002, Pages 1551041-15510424

  Prendergast, David ^a,c   Bevan, David ^a   Fahy, Stephen ^b  

^a UNIVERSITY COLLEGE CORK   (Ireland)

^b UNIVERSITY COLLEGE CORK   (Ireland)

^c UNIVERSITY OF BIRMINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHITE;

ANISOTROPY; ARTICLE; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; ELECTRON TRANSPORT; FOURIER ANALYSIS; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; MONTE CARLO METHOD; QUANTUM MECHANICS; STATISTICS;

EID: 0345471362     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.155104     Document Type: Article

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44. This may leave the variance minimization susceptible to instability due to the large cost associated with outliers (energies far from the constant value used in the fit). Recently, robust estimation methods have been discussed to improve the convergence and stability of variance minimization by fitting energy fluctuations, assuming that they are not necessarily normally distributed (Ref. 43).
45. 2) implies that changes in αl have little effect on the total energy.
46. Recent tests of the iterative method (Ref. 2) have shown that the inclusion of covariance terms between one- and two-body operators from all k points (not just k=0) improves the convergence of the method and the stability of the optimized parameters, particularly for systems sensitive to small changes in the electron density, such as graphite.
47. This approximation is related to the RPA of Ref. 18 and is used in the work of Refs. 19, 20, and 30.