메뉴 건너뛰기




Volumn 4, Issue 2, 2008, Pages 222-231

Quantum chemistry on graphical processing units. 1. strategies for two-electron integral evaluation

Author keywords

[No Author keywords available]

Indexed keywords


EID: 51649102178     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700268q     Document Type: Article
Times cited : (526)

References (31)
  • 3
    • 0017922490 scopus 로고
    • The Cray-1 Computer System
    • Russel, R. M. The Cray-1 Computer System. Comm. ACM 1978, 21, 63.
    • (1978) Comm. ACM , vol.21 , pp. 63
    • Russel, R.M.1
  • 4
    • 78651269052 scopus 로고    scopus 로고
    • Understanding the Efficiency of GPU Algorithms for Matrix-Matrix Multiplication
    • Akenine-Moller, T, McCool, M, Eds, A. K. Peters: Wellesley
    • Fatahalian, K.; Sugerman, J.; Hanrahan, P. Understanding the Efficiency of GPU Algorithms for Matrix-Matrix Multiplication. In Graphics Hardware; Akenine-Moller, T., McCool, M., Eds.; A. K. Peters: Wellesley, 2004.
    • (2004) Graphics Hardware
    • Fatahalian, K.1    Sugerman, J.2    Hanrahan, P.3
  • 5
    • 10644280791 scopus 로고    scopus 로고
    • University of Illinois Computer Science Department Web Site, accessed December 1, 2007
    • Hall, J.; Carr, N.; Hart, J. Cache and Bandwidth Aware Matrix Multiplication on the GPU; University of Illinois Computer Science Department Web Site, 2003. http://graphics.cs.uiuc.edu/~jch/papers/UIUCDCS-R- 2003-2328.pdf (accessed December 1, 2007).
    • (2003) Cache and Bandwidth Aware Matrix Multiplication on the GPU
    • Hall, J.1    Carr, N.2    Hart, J.3
  • 6
    • 77953998137 scopus 로고    scopus 로고
    • Sparse matrix solvers on the GPU: Conjugate gradients and multigrid
    • Bolz, J.; Farmer, I.; Grinspun, E.; Schroder, P. Sparse matrix solvers on the GPU: Conjugate gradients and multigrid. ACM Trans. Graph. 2003, 22, 917.
    • (2003) ACM Trans. Graph , vol.22 , pp. 917
    • Bolz, J.1    Farmer, I.2    Grinspun, E.3    Schroder, P.4
  • 9
    • 58149122022 scopus 로고    scopus 로고
    • Yasuda, K. Two-electron integral evaluation on the graphics processor unit. J. Comput. Chem. 2007, 00, 0000.
    • Yasuda, K. Two-electron integral evaluation on the graphics processor unit. J. Comput. Chem. 2007, 00, 0000.
  • 10
    • 58149124491 scopus 로고    scopus 로고
    • Accelerating Resolution of the Identity Second Order Moller-Plesset Calculations with Graphical Processing Units
    • in press
    • Kermes, S.; Olivares-Amaya, R.; Vogt, L.; Shao, Y.; Amador-Bedolla, C.; Aspuru-Guzik, A. Accelerating Resolution of the Identity Second Order Moller-Plesset Calculations with Graphical Processing Units. J. Phys. Chem. A 2007, in press.
    • (2007) J. Phys. Chem. A
    • Kermes, S.1    Olivares-Amaya, R.2    Vogt, L.3    Shao, Y.4    Amador-Bedolla, C.5    Aspuru-Guzik, A.6
  • 11
    • 84986450150 scopus 로고
    • Principles for a direct SCF approach to LCAO-MO ab initio calculations
    • Almlof, J.; Faegri, K.; Korsell, K. Principles for a direct SCF approach to LCAO-MO ab initio calculations. J. Comput. Chem. 1982, 3, 385.
    • (1982) J. Comput. Chem , vol.3 , pp. 385
    • Almlof, J.1    Faegri, K.2    Korsell, K.3
  • 12
    • 0000567090 scopus 로고
    • Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
    • Boys, S. F. Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System. Proc. R. Soc. London, Ser. A 1950, 200, 542.
    • (1950) Proc. R. Soc. London, Ser. A , vol.200 , pp. 542
    • Boys, S.F.1
  • 13
    • 0000732350 scopus 로고
    • One- and two-electron integrals over cartesian gaussian functions
    • McMurchie, L. E.; Davidson, E. R. One- and two-electron integrals over cartesian gaussian functions J. Comput. Phys. 1978, 26, 218.
    • (1978) J. Comput. Phys , vol.26 , pp. 218
    • McMurchie, L.E.1    Davidson, E.R.2
  • 14
    • 84990706845 scopus 로고
    • An Efficient Algorithm for the Generation of Two-Electron Repulsion Integrals over Gaussian Basis Functions
    • Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. An Efficient Algorithm for the Generation of Two-Electron Repulsion Integrals over Gaussian Basis Functions. Int. J. Quantum Chem. 1989, 23S, 269.
    • (1989) Int. J. Quantum Chem , vol.23 S , pp. 269
    • Gill, P.M.W.1    Head-Gordon, M.2    Pople, J.A.3
  • 15
    • 0034824060 scopus 로고    scopus 로고
    • The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
    • Dupuis, M.; Marquez, A. The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions. J. Chem. Phys. 2001, 114, 2067.
    • (2001) J. Chem. Phys , vol.114 , pp. 2067
    • Dupuis, M.1    Marquez, A.2
  • 16
    • 0001461294 scopus 로고
    • Computation of electron repulsion integrals involving contracted Gaussian basis functions
    • Pople, J. A.; Hehre, W. J. Computation of electron repulsion integrals involving contracted Gaussian basis functions. J. Comput. Phys. 1978, 27, 161.
    • (1978) J. Comput. Phys , vol.27 , pp. 161
    • Pople, J.A.1    Hehre, W.J.2
  • 17
    • 36549098458 scopus 로고
    • Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
    • Obara, S.; Saika, A. Efficient recursive computation of molecular integrals over Cartesian Gaussian functions. J. Chem. Phys. 1986, 84, 3963.
    • (1986) J. Chem. Phys , vol.84 , pp. 3963
    • Obara, S.1    Saika, A.2
  • 18
    • 58149137541 scopus 로고    scopus 로고
    • accessed June 1, 2007
    • http://developer.nvidia.com/cuda (accessed June 1, 2007).
  • 19
    • 58149115762 scopus 로고    scopus 로고
    • NVIDIA CUDA. Compute Unified Device Architecture Programming Guide Version 1.0; nVidia Developer Web Site. 2007. http://developer.download. nvidia.com/compute/cuda/1-0/NVIDIA-CUDA-Programming-Guide-1.0.pdf (accessed December 1, 2007).
    • NVIDIA CUDA. Compute Unified Device Architecture Programming Guide Version 1.0; nVidia Developer Web Site. 2007. http://developer.download. nvidia.com/compute/cuda/1-0/NVIDIA-CUDA-Programming-Guide-1.0.pdf (accessed December 1, 2007).
  • 20
    • 58149130536 scopus 로고    scopus 로고
    • In the latest implementation of CUDA, GPU functions are called asynchronously
    • In the latest implementation of CUDA, GPU functions are called asynchronously.
  • 27
    • 36849099978 scopus 로고
    • Coulombic potential energy integrals and approximations
    • Whitten, J. L. Coulombic potential energy integrals and approximations. J. Chem. Phys. 1973, 58, 4496.
    • (1973) J. Chem. Phys , vol.58 , pp. 4496
    • Whitten, J.L.1
  • 28
    • 36749119370 scopus 로고
    • Evaluation of molecular integrals over Gaussian basis functions
    • Dupuis, M.; Rys, J.; King, H. F. Evaluation of molecular integrals over Gaussian basis functions. J. Chem. Phys. 1976, 65, 111.
    • (1976) J. Chem. Phys , vol.65 , pp. 111
    • Dupuis, M.1    Rys, J.2    King, H.F.3
  • 30
    • 84885102778 scopus 로고    scopus 로고
    • Advances in electronic structure theory: GAMESS a decade later
    • Dykstra, C. E, Frenking, G, Kim, K. S, Scuseria, G. E, Eds, Elsevier: Amsterdam
    • Gordon, M. S.; Schmidt, M. W. Advances in electronic structure theory: GAMESS a decade later. In Theory and Applications of Computational Chemistry: the first forty years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; p 1167.
    • (2005) Theory and Applications of Computational Chemistry: The first forty years , pp. 1167
    • Gordon, M.S.1    Schmidt, M.W.2
  • 31
    • 58149126260 scopus 로고    scopus 로고
    • The GPU-CPU transfer was not done in page-locked mode for technical reasons related to the version of CUDA we used. Tests using page-locked mode show transfer speeds much closer to the 2Gb/s peak speed
    • The GPU-CPU transfer was not done in page-locked mode for technical reasons related to the version of CUDA we used. Tests using page-locked mode show transfer speeds much closer to the 2Gb/s peak speed.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.