The Use of Trust Regions in Kohn-Sham Total EnergyMinimization
Description:
The Self Consistent Field (SCF) iteration, widely used forcomputing the ground state energy and the corresponding single particlewave functions associated with a many-electronatomistic system, is viewedin this paper as an optimization procedure that minimizes the Kohn-Shamtotal energy indirectly by minimizing a sequence of quadratic surrogatefunctions. We point out the similarity and difference between the totalenergy and the surrogate, and show how the SCF iteration can fail whenthe minimizer …
more
Date:
May 30, 2006
Creator:
Yang, Chao; Meza, Juan C. & Wang, Lin-wang
Item Type:
Refine your search to only
Article
Partner:
UNT Libraries Government Documents Department