Guaranteed Convergence of the Kohn-Sham Equations
نویسندگان
چکیده
منابع مشابه
Guaranteed convergence of the Kohn-Sham equations.
A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite Coulomb systems. We numerically implement the exact functional for one-dimensional continuum systems and demonstrate convergence of the damped KS algorithm. M...
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Proof I : Assume that there exist two potentials V (1) ext (~r) and V (2) ext (~r) differing by more than a constant and giving rise to the same ground state density, n(~r). Obviously, V (1) ext (~r) and V (2) ext (~r) belong to distinct Hamiltonians Ĥ (1) ext(~r) and Ĥ (2) ext(~r), which give rise to distinct wavefunctions Ψ (1) ext(~r) and Ψ (2) ext(~r). Because of the variational principle, ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.111.093003