Massively Parallel Self-Consistent-Field Calculations
نویسندگان
چکیده
منابع مشابه
Parallel 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...
متن کاملEMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.
EMPIRE is a massively parallel semiempirical (NDDO) molecular-orbital program designed to scale well both on single multi-core nodes (using open MP) and on large clusters (using a hybrid open MP/MPI model). The program design and performance are discussed for single self-consistent-field calculations on up to 76,800 atoms and on both singleand multi-node machines using either Windows 7 or Linux...
متن کاملSelf - 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 ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Industrial & Engineering Chemistry Research
سال: 1995
ISSN: 0888-5885,1520-5045
DOI: 10.1021/ie00039a002