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Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method.
- Source :
-
Journal of chemical theory and computation [J Chem Theory Comput] 2016 Aug 09; Vol. 12 (8), pp. 3514-22. Date of Electronic Publication: 2016 Jul 06. - Publication Year :
- 2016
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Abstract
- We compare the performance of three approximate methods for speeding up evaluation of the exchange contribution in Hartree-Fock and hybrid Kohn-Sham calculations: the chain-of-spheres algorithm (COSX; Neese , F. Chem. Phys. 2008 , 356 , 98 - 109 ), the pair-atomic resolution-of-identity method (PARI-K; Merlot , P. J. Comput. Chem. 2013 , 34 , 1486 - 1496 ), and the auxiliary density matrix method (ADMM; Guidon , M. J. Chem. Theory Comput. 2010 , 6 , 2348 - 2364 ). Both the efficiency relative to that of a conventional linear-scaling algorithm and the accuracy of total, atomization, and orbital energies are compared for a subset containing 25 of the 200 molecules in the Rx200 set using double-, triple-, and quadruple-ζ basis sets. The accuracy of relative energies is further compared for small alkane conformers (ACONF test set) and Diels-Alder reactions (DARC test set). Overall, we find that the COSX method provides good accuracy for orbital energies as well as total and relative energies, and the method delivers a satisfactory speedup. The PARI-K and in particular ADMM algorithms require further development and optimization to fully exploit their indisputable potential.
Details
- Language :
- English
- ISSN :
- 1549-9626
- Volume :
- 12
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- Journal of chemical theory and computation
- Publication Type :
- Academic Journal
- Accession number :
- 27224306
- Full Text :
- https://doi.org/10.1021/acs.jctc.6b00074