-
1
-
-
79951485290
-
-
In the source codes of the most widely used ab initio packages such as Molcas, Molpro, and ACES-III, one can easily detect that each function or subroutine explicitly declares all variables in double precision.
-
In the source codes of the most widely used ab initio packages such as Molcas, Molpro, and ACES-III, one can easily detect that each function or subroutine explicitly declares all variables in double precision.
-
-
-
-
2
-
-
79951470213
-
Precision, Accuracy and Reliability
-
Einarsson B. In;, Ed.; SIAM Press: Philadelphia, PA,; Vol., p.
-
Boisvert, R. F., Cools, F., and Einarsson, B. Precision, Accuracy and Reliability. In Accuracy and Reliability in Scientific Computing (Software, Environments, Tools); Einarsson, B., Ed.; SIAM Press: Philadelphia, PA, 2005; Vol. SE-18, p 21.
-
(2005)
Accuracy and Reliability in Scientific Computing (Software, Environments, Tools)
, vol.18
, pp. 21
-
-
Boisvert, R.F.1
Cools, F.2
Einarsson, B.3
-
4
-
-
0010762918
-
Pseudospectral methods applied to the electron correlation problem. in
-
Yarkony D.R. 2nd ed.;, Ed.; World Scientific: Singapore,; Vol., pp .
-
Martinez, T. J.; Carter, E. A. Pseudospectral methods applied to the electron correlation problem. In Modern Electronic Structure Theory. Part II, 2nd ed.; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Vol. 2, pp 1132 - 1165.
-
(1995)
Modern Electronic Structure Theory. Part II
, vol.2
, pp. 1132-1165
-
-
Martinez, T.J.1
Carter, E.A.2
-
7
-
-
34249808523
-
-
Fedorov, D. G.; Ishimura, K.; Ishida, T.; Kitaura, K.; Pulay, P.; Nagase, S. J. Comput. Chem. 2007, 28, 1476-1484
-
(2007)
J. Comput. Chem.
, vol.28
, pp. 1476-1484
-
-
Fedorov, D.G.1
Ishimura, K.2
Ishida, T.3
Kitaura, K.4
Pulay, P.5
Nagase, S.6
-
11
-
-
20344365516
-
-
Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chem. Phys. Lett. 1993, 213, 514-518
-
(1993)
Chem. Phys. Lett.
, vol.213
, pp. 514-518
-
-
Vahtras, O.1
Almlöf, J.2
Feyereisen, M.W.3
-
14
-
-
0038341010
-
-
Koch, H.; Sánchez de Merás, A.; Pedersen, T. B. J. Chem. Phys. 2003, 118, 9481-9484
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 9481-9484
-
-
Koch, H.1
Sánchez De Merás, A.2
Pedersen, T.B.3
-
15
-
-
34648828827
-
-
Aquilante, F.; Lindh, R.; Pedersen, T. B. J. Chem. Phys. 2007, 127, 114107
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 114107
-
-
Aquilante, F.1
Lindh, R.2
Pedersen, T.B.3
-
16
-
-
65449152949
-
-
We note that the Supplementary Material corresponding to this article contains important information
-
Aquilante, F.; Gagliardi, L.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2009, 130, 154107 We note that the Supplementary Material corresponding to this article contains important information
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 154107
-
-
Aquilante, F.1
Gagliardi, L.2
Pedersen, T.B.3
Lindh, R.4
-
17
-
-
47349113219
-
-
Aquilante, F.; Pedersen, T. B.; Lindh, R.; Roos, B. O.; Sánchez de Merás, A.; Koch, H. J. Chem. Phys. 2008, 129, 024113
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 024113
-
-
Aquilante, F.1
Pedersen, T.B.2
Lindh, R.3
Roos, B.O.4
Sánchez De Merás, A.5
Koch, H.6
-
18
-
-
67650739323
-
Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems
-
Grotendorst J. Blügel S. Marx D. Eds.; John von Neumann Institute for Computing: Jülich, Germany,; Vol., pp .
-
Hättig, C. Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems. In Computational Nanoscience: Do It Yourself!; Grotendorst, J.; Blügel, S.; Marx, D., Eds.; John von Neumann Institute for Computing: Jülich, Germany, 2006; Vol. 31, pp 245 - 278.
-
(2006)
Computational Nanoscience: Do It Yourself!
, vol.31
, pp. 245-278
-
-
Hättig, C.1
-
19
-
-
72449122456
-
-
Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å.; Neogrády, P.; Pedersen, T. B.; Pitoñák, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. J. Comput. Chem. 2010, 31, 224-247
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 224-247
-
-
Aquilante, F.1
De Vico, L.2
Ferré, N.3
Ghigo, G.4
Malmqvist, P.-Å.5
Neogrády, P.6
Pedersen, T.B.7
Pitoñák, M.8
Reiher, M.9
Roos, B.O.10
Serrano-Andrés, L.11
Urban, M.12
Veryazov, V.13
Lindh, R.14
-
21
-
-
53249098929
-
-
Hoffmann, R.; Schleyer, P. V. R.; Schaefer, H. F., III. Angew. Chem. 2008, 47, 7164-7167
-
(2008)
Angew. Chem.
, vol.47
, pp. 7164-7167
-
-
Hoffmann, R.1
Schleyer, P.V.R.2
Schaefer III, H.F.3
-
22
-
-
79951472145
-
-
Tesla C2050/C2070 GPU Computing Processor. (accessed Sep 17).
-
Tesla C2050/C2070 GPU Computing Processor. http://www.nvidia.com/object/ product-tesla-C2050-C2070-us.html (accessed Sep 17, 2010).
-
(2010)
-
-
-
23
-
-
79951483634
-
-
AMD FireStream Technology, see for example: AMD FireStream 9270 GPU Compute Accelerator. (accessed Sep 17).
-
AMD FireStream Technology, see for example: AMD FireStream 9270 GPU Compute Accelerator. http://www.amd.com/us/products/workstation/firestream/ firestream-9270/ Pages/firestream-9270.aspx (accessed Sep 17, 2010).
-
(2010)
-
-
-
24
-
-
79951474599
-
-
The Cell project at IBM Research. (accessed Sep 17).
-
The Cell project at IBM Research. http://www.research.ibm./cell/cell- chip.html (accessed Sep 17, 2010).
-
(2010)
-
-
-
30
-
-
77950161160
-
-
Asadchev, A.; Allada, V.; Felder, J.; Bode, B. M.; Gordon, M. S.; Windus, T. L. J. Chem. Theory Comput. 2010, 6, 696-704
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 696-704
-
-
Asadchev, A.1
Allada, V.2
Felder, J.3
Bode, B.M.4
Gordon, M.S.5
Windus, T.L.6
-
31
-
-
47049115273
-
-
Vogt, L.; Olivares-Amaya, R.; Kermes, S.; Shao, Y.; Amador-Bedolla, C.; Aspuru-Guzik, A. J. Phys. Chem. A 2008, 112, 2049-2057
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 2049-2057
-
-
Vogt, L.1
Olivares-Amaya, R.2
Kermes, S.3
Shao, Y.4
Amador-Bedolla, C.5
Aspuru-Guzik, A.6
-
32
-
-
77950109615
-
-
Olivares-Amaya, R.; Watson, M. A.; Edgar, R. G.; Vogt, L.; Shao, Y.; Aspuru-Guzik, A. J. Chem. Theory Comput. 2010, 6, 135-144
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 135-144
-
-
Olivares-Amaya, R.1
Watson, M.A.2
Edgar, R.G.3
Vogt, L.4
Shao, Y.5
Aspuru-Guzik, A.6
-
33
-
-
85008053893
-
-
Watson, M.; Olivares-Amaya, R.; Edgar, R. G.; Aspuru-Guzik, A. Comput. Sci. Eng. 2010, 12, 40-51
-
(2010)
Comput. Sci. Eng.
, vol.12
, pp. 40-51
-
-
Watson, M.1
Olivares-Amaya, R.2
Edgar, R.G.3
Aspuru-Guzik, A.4
-
34
-
-
67650718723
-
-
Pedersen, T. B.; Aquilante, F.; Lindh, R. Theor. Chem. Acc. 2009, 124, 1-10
-
(2009)
Theor. Chem. Acc.
, vol.124
, pp. 1-10
-
-
Pedersen, T.B.1
Aquilante, F.2
Lindh, R.3
-
36
-
-
77950134052
-
-
Böstrom, J.; Delcey, M. G.; Aquilante, F.; Serrano-Andrés, L.; Pedersen, T. B.; Lindh, R. J. Chem. Theory Comput. 2010, 6, 747-754
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 747-754
-
-
Böstrom, J.1
Delcey, M.G.2
Aquilante, F.3
Serrano-Andrés, L.4
Pedersen, T.B.5
Lindh, R.6
-
37
-
-
79951473588
-
-
Memory bound refers to a situation in which the time to complete a given computational problem is decided primarily by the amount of available memory to hold data. In other words, the limiting factor of solving a given problem is the memory access speed.
-
Memory bound refers to a situation in which the time to complete a given computational problem is decided primarily by the amount of available memory to hold data. In other words, the limiting factor of solving a given problem is the memory access speed.
-
-
-
-
38
-
-
79951482027
-
-
CPU bound (or compute bound) is when the time for a computer to complete a task is determined principally by the speed of the central processor.
-
CPU bound (or compute bound) is when the time for a computer to complete a task is determined principally by the speed of the central processor.
-
-
-
-
40
-
-
0004236492
-
Matrix analysis
-
In, 3rd ed.; The Johns Hopkins University Press: Baltimore, MD,; pp .
-
Golub, G. H.; Van Loan, C. F. Matrix analysis. In Matrix Computations, 3rd ed.; The Johns Hopkins University Press: Baltimore, MD, 1996; pp 62 - 64.
-
(1996)
Matrix Computations
, pp. 62-64
-
-
Golub, G.H.1
Van Loan, C.F.2
-
41
-
-
79951486109
-
-
IEEE standard for binary floating-point arithmetic. ANSI/IEEE Standard, Std 754-1985, New York.
-
IEEE standard for binary floating-point arithmetic. ANSI/IEEE Standard, Std 754-1985, New York, 1985.
-
(1985)
-
-
-
43
-
-
18744384077
-
-
Jung, Y.; Sodt, A.; Gill, P. M. W.; Head-Gordon, M. Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 6692-6697
-
(2005)
Proc. Natl. Acad. Sci. U. S. A.
, vol.102
, pp. 6692-6697
-
-
Jung, Y.1
Sodt, A.2
Gill, P.M.W.3
Head-Gordon, M.4
-
44
-
-
0035936231
-
-
Maheshwary, S.; Patel, N.; Sathyamurthy, N.; Kulkarni, A. D.; Gadre, S. R. J. Phys. Chem. A 2001, 105, 10525-10357
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10525-10357
-
-
Maheshwary, S.1
Patel, N.2
Sathyamurthy, N.3
Kulkarni, A.D.4
Gadre, S.R.5
-
45
-
-
79951475409
-
-
N Clusters. (accessed Sep 17).
-
N Clusters. http://www-wales.ch.cam.ac.uk/wales/CCD/anant-watcl.html (accessed Sep 17, 2010).
-
(2010)
-
-
-
46
-
-
79951487309
-
-
The cartesian coordinates are available on the Web: (accessed Sep 17).
-
The cartesian coordinates are available on the Web: http://www.petachem. com/data/taxol.xyz (accessed Sep 17, 2010).
-
(2010)
-
-
-
47
-
-
0042106817
-
-
Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta. 1990, 77, 291-306
-
(1990)
Theor. Chim. Acta.
, vol.77
, pp. 291-306
-
-
Widmark, P.-O.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
48
-
-
0009718858
-
-
Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chim. Acta. 1991, 79, 419-432
-
(1991)
Theor. Chim. Acta.
, vol.79
, pp. 419-432
-
-
Widmark, P.-O.1
Persson, B.J.2
Roos, B.O.3
-
49
-
-
0141991885
-
-
Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222-239
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.-Å.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
52
-
-
79951506162
-
-
The Tesla S2050 1U Computing System. (accessed Sep 17).
-
The Tesla S2050 1U Computing System. http://www.nvidia.com/object/ product-tesla-S2050-us.html (accessed Sep 17, 2010).
-
(2010)
-
-
-
53
-
-
79951497067
-
-
IBM BladeCenter QS22. (accessed Sep 17).
-
IBM BladeCenter QS22. http://www-03.ibm.com/systems/bladecenter/hardware/ servers/qs22/ (accessed Sep 17, 2010).
-
(2010)
-
-
-
54
-
-
79951481395
-
-
bwGRiD, member of the German D-Grid initiative, funded by the Ministry for Education and Research (Bundesministerium für Bildung und Forschung) and the Ministry for Science, Research and Arts Baden-Wuerttemberg (Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg). (accessed Sep 17).
-
bwGRiD, member of the German D-Grid initiative, funded by the Ministry for Education and Research (Bundesministerium für Bildung und Forschung) and the Ministry for Science, Research and Arts Baden-Wuerttemberg (Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg). http://www.bw-grid.de (accessed Sep 17, 2010).
-
(2010)
-
-
|