Self-Consistent Field Calculations Spreadsheet
نویسندگان
چکیده
منابع مشابه
Self - consistent - field calculations using Chebyshev - filtered subspace iteration q
The power of density functional theory is often limited by the high computational demand in solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method presented in this paper replaces the explicit eigenvalue calculations by an approximation of the wanted invariant subspace, obtained with the help of well-selected Chebyshev polynomial filters. In this approach, only ...
متن کاملSelf-consistent-field calculations of core excited states.
The accuracy of core excitation energies and core electron binding energies computed within a Delta self-consistent-field framework is assessed. The variational collapse of the core excited state is prevented by maintaining a singly occupied core orbital using an overlap criterion called the maximum overlap method. When applied to a wide range of small organic molecules, the resulting core exci...
متن کاملSelf-consistent-field calculations using Chebyshev-filtered subspace iteration
The power of density functional theory is often limited by the high computational demand in solving an eigenvalue problem at each self-consistent-field (SCF) iteration. The method presented in this paper replaces the explicit eigenvalue calculations by an approximation of the wanted invariant subspace, obtained with the help of well-selected Chebyshev polynomial filters. In this approach, only ...
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The Self-Consistent Field Theory, otherwise known as Mean Field Theory, represents interactions by two static fields acting on two polymer segments (A, B). The model corresponds to a melt of AB diblock copolymers subject to a local incompressibility constraint. Exploiting the simplest classical microstructure (Lamellar) the density distributions of the copolymer blocks are computed by applying ...
متن کاملParallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration.
Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace iteration method, which avoids computing explicit eigenvectors except at the first self-consistent-field (SCF) iteration. The method may be viewed as an approach...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 2005
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed082p1423.2