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Volumn 7, Issue 6, 2011, Pages 1814-1823

Excited-state electronic structure with configuration interaction singles and Tamm-Dancoff time-dependent density functional theory on graphical processing units

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Indexed keywords


EID: 79959271947     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200030k     Document Type: Article
Times cited : (202)

References (89)
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    • (1995) Recent Advances in Density Functional Methods , pp. 155
    • Casida, M.E.1    Chong, D.P.2
  • 26
    • 79959214892 scopus 로고    scopus 로고
    • For TDDFT, we are here referring to the adiabatic linear response formalism with presently available functionals
    • For TDDFT, we are here referring to the adiabatic linear response formalism with presently available functionals.
  • 36
    • 79959244710 scopus 로고    scopus 로고
    • Compute Unified Device Architecture Programming Guide
    • version 2.0; NVIDIA: Santa Clara, CA;. Accessed August 1, 2010
    • Compute Unified Device Architecture Programming Guide. NVIDIA CUDA, version 2.0; NVIDIA: Santa Clara, CA; http://developer.download.nvidia.com/ compute/cuda/2-0/docs/NVIDIA-CUDA-Programming-Guide-2.0.pdf. Accessed August 1, 2010.
    • NVIDIA CUDA
  • 46
    • 79959264387 scopus 로고    scopus 로고
    • PetaChem, LLC: Los Altos, CA
    • PetaChem, LLC; PetaChem, LLC: Los Altos, CA; http://www.petachem.com.
    • PetaChem, LLC
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    • 79959258375 scopus 로고    scopus 로고
    • Proceedings of the IEEE International Parallel and Distributed Processing Symposium (IPDPS), Atlanta, GA, April 19-23, 2010; IEEE: New York,; p
    • Shi, G.; Kindratenko, V.; Ufimtsev, I. S.; Martinez, T. J. Proceedings of the IEEE International Parallel and Distributed Processing Symposium (IPDPS), Atlanta, GA, April 19-23, 2010; IEEE: New York, 2010; p 1
    • (2010) , pp. 1
    • Shi, G.1    Kindratenko, V.2    Ufimtsev, I.S.3    Martinez, T.J.4
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    • NVIDIA: Santa Clara, CA;. Accessed August 1, 2010
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    • CUBLAS Library
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    • Of course, if the convergence threshold was made sufficiently small, all calculations would require double (or better) precision throughout
    • Of course, if the convergence threshold was made sufficiently small, all calculations would require double (or better) precision throughout.
  • 78
    • 79959273523 scopus 로고    scopus 로고
    • Fewer points are included for the TD-BLYP timings in Figure 4 because the SCF procedure does not converge for the solvated PYP chromophore with a large number of waters or for the full PYP protein. This is due to the well-known problem with nonhybrid DFT functionals having erroneously low-lying charge-transfer states that can prevent SCF convergence
    • Fewer points are included for the TD-BLYP timings in Figure 4 because the SCF procedure does not converge for the solvated PYP chromophore with a large number of waters or for the full PYP protein. This is due to the well-known problem with nonhybrid DFT functionals having erroneously low-lying charge-transfer states that can prevent SCF convergence.
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    • Pseudospectral Methods Applied to the Electron Correlation Problem
    • In;, Ed.; World Scientific: Singapore,; p
    • Martinez, T. J.; Carter, E. A. Pseudospectral Methods Applied to the Electron Correlation Problem. In Modern Electronic Structure Theory, Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1132.
    • (1995) Modern Electronic Structure Theory, Part II , pp. 1132
    • Martinez, T.J.1    Carter, E.A.2    Yarkony, D.R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.