Placing Rigorous Bounds on Numerical Errors in Hartree–Fock Energy Computations
暂无分享,去创建一个
[1] Tirath Ramdas,et al. Towards a special-purpose computer for Hartree–Fock computations , 2008 .
[2] Benny G. Johnson,et al. Two‐electron repulsion integrals over Gaussian s functions , 1991 .
[3] Koji Yasuda,et al. Two‐electron integral evaluation on the graphics processor unit , 2008, J. Comput. Chem..
[4] Hiroshi Okano,et al. Sparc64 VIIIfx: A New-Generation Octocore Processor for Petascale Computing , 2010, IEEE Micro.
[5] Michel Dupuis,et al. Computation of electron repulsion integrals using the rys quadrature method , 1983 .
[6] Shigeru Obara,et al. Efficient recursive computation of molecular integrals over Cartesian Gaussian functions , 1986 .
[7] H. Peter Hofstee,et al. Introduction to the Cell multiprocessor , 2005, IBM J. Res. Dev..
[8] Kazutoshi Tanabe,et al. Is large‐scale ab initio Hartree‐Fock calculation chemically accurate? Toward improved calculation of biological molecule properties , 1999 .
[9] Martin Head-Gordon,et al. A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations , 1988 .
[10] Peter M. W. Gill,et al. Molecular integrals Over Gaussian Basis Functions , 1994 .
[11] E. Davidson,et al. One- and two-electron integrals over cartesian gaussian functions , 1978 .
[12] Ivan S Ufimtsev,et al. Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation. , 2008, Journal of chemical theory and computation.
[13] K. A. Semendyayev,et al. Difference methods for the numerical solution of problems in gas dynamics , 1963 .