Iterative stochastic subspace self-consistent field method
نویسندگان
چکیده
منابع مشابه
Stochastic Multiconfigurational Self-Consistent Field Theory.
The multiconfigurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly correlated molecular problems. The limitation of the approach is generally given by the number of strongly correlated orbitals in the molecule, since its cost will grow exponentially with this number. We present a new multiconfigurational...
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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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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 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 ...
متن کاملThe Multiconfigurational Self-Consistent-Field Method
These notes describe the multiconfigurational self-consistent-field (MCSCF) method, which is a general approach for describing chemical systems in which a single electron configuration is no longer an adequate description of the electronic structure. This commonly happens in reactions that break or form chemical bonds, diradicals, and metals of the first transition row. A single-determinant, re...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2017
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-017-3347-3