Open Access
A Parallel Algorithm for Generating Molecular Integrals over MO Basis Sets
Kazuto Nakata,Tadashi Murase,Toshihiro Sakuma,Toshikazu Takada +3 more
- 01 Aug 2002
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TL;DR: A parallel integral-driven algorithm is presented for the integral transformation of Hartree–Fock theories such as multi-configuration self consistent field and configuration interaction.
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Abstract: In the post Hartree–Fock theories such as multi-configuration self consistent field and configuration interaction, two electron integral transformation to molecular orbital sets is the most time consuming process for large-scale calculations. Parallelization is key to minimize the computer time for it. Then, a parallel integral-driven algorithm is presented for the integral transformation.
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Citations
•Dissertation
Dynamique des électrons corrélés en champ laser intense
Michel Peters
- 21 Jun 2012
TL;DR: In this article, a schema general multi-configurationnel a champ auto-coherent dependant du temps (TDMCSCF) is presented, with quelques results preliminaires obtenus for des systemes simples.
References
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
TL;DR: In this article, a density matrix formulation of the super-CI MCSCF method is presented, where the MC expansion is assumed to be complete in an active subset of the orbital space, and the corresponding CI problem is solved by a direct scheme using the unitary group approach.
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Comment on the use of the augmented matrix in MCSCF theory
TL;DR: It is shown that the AM approach provides a damped solution to this system of equations which eliminates the appropriate number of negative eigenvalues of the hessian and that the intermediate normalization is appropriate for the eigenvector of the AM.
51
Integral processing in beyond-Hartree-Fock calculations
TL;DR: In this paper, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach, and computational implementations of such a scheme are discussed.
Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions.
TL;DR: The speedup and the parallelization ratio of Platypus in the QM and QM/MM calculations were assessed for a bacteriochlorophyll dimer in the photosynthetic reaction center (DIMER) on the K computer, a massively parallel computer achieving 10 PetaFLOPs with 705,024 cores.
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•Dissertation
Dynamique des électrons corrélés en champ laser intense
Michel Peters
- 21 Jun 2012
TL;DR: In this article, a schema general multi-configurationnel a champ auto-coherent dependant du temps (TDMCSCF) is presented, with quelques results preliminaires obtenus for des systemes simples.