Placing rigorous bounds on numerical errors in Hartree-Fock energy computations

Journal of Chemical Theory and Computation

Volumn 7, Issue 6, 2011, Pages 1631-1639

  Janes, Pete P ^a   Rendell, Alistair P ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79959281144     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200026t     Document Type: Article

References (29)

1. IEEE Computer Society Standards Committee. Working group of the Microprocessor Standards Subcommittee, American National Standards Institute. IEEE standard for binary floating-point arithmetic, ANSI/IEEE Std 754-1985; IEEE Computer Society Press: Silver Spring, MD, 1985; p 18.
2. Yasuda, K. J. Comput. Chem. 2008, 29, 334-342
3. Ramdas, T.; Egan, G.; Abramson, D.; Baldridge, K. Theor. Chem. Acc. 2008, 120, 133-153
4. Kahle, J. A.; Day, M. N.; Hofstee, H. P.; Johns, C. R.; Maeurer, T. R.; Shippy, D. IBM J. Res. Dev. 2005, 49, 589-604
5. Zein, A.; Mccreath, E.; Rendell, A.; Smola, A. Performance Evaluation of the NVIDIA GeForce 8800 GTX GPU for Machine Learning. http://dx.doi.org/10.1007/ 978-3-540-69384-0-52 (accessed April 2011).
6. Caprani, O.; Madsen, K.; Nielsen, H. B. Introduction to Interval Analysis; Danmarks Tekniske Universitet: Copenhagen, Denmark, 2002.
7. Takashima, H.; Kitamura, K.; Tanabe, K.; Nagashima, U. J. Comput. Chem. 1999, 20, 443-454
8. Almlöf, J. In Modern Electronic Structure Theory Part II; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Vol. 1, Chapter: Direct Methods in Electronic Structure Theory, pp 110-151.
9. Moore, R. E. Automatic Error Analysis in Digital Computation; Technical Report Space Div. Report LMSD84821, Lockheed Missiles and Space Co.: Sunnyvale, CA, 1959
10. Hansen, E. R. Global optimization using interval analysis; Marcel Dekker, Inc.: New York, 1992; pp 1-21.
11. Saltelli, A.; Ratto, M.; Tarantola, S.; Campolongo, F. RESS 2006, 91, 1109-1125, The Fourth International Conference on Sensitivity Analysis of Model Output (SAMO 2004)-SAMO 2004.
12. Lindh, R. Integrals of Electron Repulsion. Encyclopaedia of Computational Chemistry; John Wiley and Sons: New York, 1998; p 1337.
13. McMurchie, L. E.; Davidson, E. R. J. Chem. Phys. 1988, 89, 5777-5786
14. Obara, S.; Saika, A. J. Chem. Phys. 1986, 84, 3963
15. Rys, J.; Dupuis, M.; King, H. J. Comput. Chem. 1983, 4, 154-157
16. Head-Gordon, M.; Pople, J. A. J. Comput. Phys. 1978, 26, 218-231
17. Gill, P. M. W. Adv. Quantum Chem. 1994, 25, 141-205
18. Shavitt, I. Meth. Comput. Phys. 1963, 2, 1-44
19. Gill, P. M.; Johnson, B. G.; Pople, J. A. Int. J. Quantum Chem. 1991, 40, 745-752
20. Janes, P. P.; Rendell, A. P. CSE 2008, 0, 75-82
21. Sun Microsystems Inc. The Sun Fire V1280 Server Architecture. http://www.sun.com/servers/midrange/pdfs/V1280-wp-final.pdf (accessed Jan 9, 2011).
22. Sun Microsystems Inc. SunStudio 11: C++ Users Guide. http://download. oracle.com/docs/cd/E19422-01/819-3690-10/819-3690-10.pdf (accessed Feb 6, 2011).
23. Sun Microsystems Inc. Sun Studio 11: C++ Interval Arithmetic Programming Reference. http://download.oracle.com/docs/cd/E19422-01/819-3696-10/819-3696-10. pdf (accessed Feb 6, 2011).
24. http://cs.anu.edu.au/people/Pete.Janes/applications/ (accessed Jan 11, 2011).
25. Wales, D.; Doye, J.; Dullweber, A.; Hodges, M.; Naumkin, F.; Calvo, F.; Hernández-Rojas, J.; Middleton, T. The Cambridge Cluster Database. http://www-wales.ch.cam.ac.uk/CCD.html (accessed Jan 2, 2011).
26. Higham, N. J. Accuracy and Stability of Numerical Algorithms, 2 nd ed.; Society for Industrial and Applied Mathematics: Philadelphia, PA, 2002; pp 79-92.
27. Ufimtsev, I. S.; Martinez, T. J. J. Chem. Theory Comput. 2008, 4, 222-231
28. NVIDIA CUDA Programming Guide, Version 3.0; NVIDIA: Santa Clara, CA, 2010.
29. Maruyama, T.; Yoshida, T.; Kan, R.; Yamazaki, I.; Yamamura, S.; Takahashi, N.; Hondou, M.; Okano, H. IEEE Micro 2010, 30, 30-40