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Volumn 13, Issue 4, 1999, Pages 291-302

High-performance computational chemistry: Hartree-Fock electronic structure calculations on massively parallel processors

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SYSTEMS PROGRAMMING; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; NATURAL SCIENCES COMPUTING; RESPONSE TIME (COMPUTER SYSTEMS); SUPERCOMPUTERS;

EID: 0033349953     PISSN: 10943420     EISSN: None     Source Type: Journal    
DOI: 10.1177/109434209901300401     Document Type: Article
Times cited : (8)

References (19)
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    • Almlöf, J.1    Faegri, K.2    Korsell, K.3
  • 2
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    • A quadratically convergent Hartree-Fock (QC-SCF) method: Application to closed shell systems
    • Bacskay, G. B. 1981. A quadratically convergent Hartree-Fock (QC-SCF) method: Application to closed shell systems. Chem Phys 61:385-404.
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    • Bacskay, G.B.1
  • 5
    • 0003487735 scopus 로고
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    • Dowd, K. 1995. High performance computing. Sebastopol, CA: O'Reilly and Associates.
    • (1995) High Performance Computing
    • Dowd, K.1
  • 6
    • 85037954868 scopus 로고
    • Performance of a fully parallel dense real symmetric eigensolver in quantum chemistry applications
    • A. Tentner, Phoenix: Society for Computer Simulation
    • Fann, G. I., R. J. Littlefield, and D. M. Elwood. 1995. Performance of a fully parallel dense real symmetric eigensolver in quantum chemistry applications. In High performance computing 1995: Grand challenges in computer simulation, edited by A. Tentner, 329-36. Phoenix: Society for Computer Simulation.
    • (1995) High Performance Computing 1995: Grand Challenges in Computer Simulation , pp. 329-336
    • Fann, G.I.1    Littlefield, R.J.2    Elwood, D.M.3
  • 8
    • 0002049222 scopus 로고
    • Implementation of a parallel direct SCF algorithm on distributed memory computers
    • Furlani, T. R., and H. F. King. 1995. Implementation of a parallel direct SCF algorithm on distributed memory computers. J Comp Chem 16:91-104.
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    • Furlani, T.R.1    King, H.F.2
  • 9
    • 0007085137 scopus 로고
    • Moving beyond message passing: Experiments with a distributed-data model
    • Harrison, R. 1993. Moving beyond message passing: Experiments with a distributed-data model. Theo Chim Acta 84:363-75.
    • (1993) Theo Chim Acta , vol.84 , pp. 363-375
    • Harrison, R.1
  • 11
    • 12044258922 scopus 로고
    • Ab initio molecular electronic structure on parallel computers
    • Harrison, R. J., and R. Shepard. 1994. Ab initio molecular electronic structure on parallel computers. Annu Rev Chem 45:623-58.
    • (1994) Annu Rev Chem , vol.45 , pp. 623-658
    • Harrison, R.J.1    Shepard, R.2
  • 12
    • 0041489938 scopus 로고
    • Investigating the performance of parallel eigensolvers for large processor counts
    • Littlefield, R., and K. Maschhoff. 1993. Investigating the performance of parallel eigensolvers for large processor counts. Theor Chim Acta 84:457-73.
    • (1993) Theor Chim Acta , vol.84 , pp. 457-473
    • Littlefield, R.1    Maschhoff, K.2
  • 13
    • 0000732350 scopus 로고
    • One- and two-electron integrals over Cartesian Gaussian functions
    • McMurchie, L. E., and E. R. Davidson. 1978. One- and two-electron integrals over Cartesian Gaussian functions. J Comp Phys 26:218-31.
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    • McMurchie, L.E.1    Davidson, E.R.2
  • 15
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    • Computation of electron repulsion integrals involving contracted Gaussian basis functions
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    • Pople, J.A.1    Hehre, W.J.2
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    • Elimination of the diagonalization bottleneck in parallel direct-SCF methods
    • Shepard, R. 1993. Elimination of the diagonalization bottleneck in parallel direct-SCF methods. Theor Chim Acta 84:343-51.
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    • Shepard, R.1
  • 17
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  • 19
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.