The Role of Efficient Programming in Theoretical Chemistry and Physics Problems
Department of Chemistry, A. Mickiewicz University,
Grunwaldzka 6, 60-780 Poznań, Poland
DOI: 10.12921/cmst.1996.01.01.07-18
OAI: oai:lib.psnc.pl:464
Abstract:
Various aspects of efficient programming of high-performance computer systems are discussed, using an example from modern electronic structure theory. It is shown that efficient programming is indispensable in today’s theoretical studies by reducing drastically involved computer time. Timings from our quantum chemical program CORREL are given for several platforms ranging from Cray Y-MP EL to PC/486.
References:
[1] W. Kołos, L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[2] S. F. Boys, Proc. Roy. Soc. A 2 5 8 , 402 (1960).
[3] K. Singer, Proc. Roy. Soc. A258, 412 (1960).
[4] M. J. D. Powell, Comput. J. 7, 155 (1964).
[5] W. Kołos, Chemia kwantowa, PWN Warszawa, 1986 (in Polish).
[6] A. Kiełbasiński, H. Schwetlick, Numeryczna algebra liniowa. Wprowadzenie do obliczeń zautomatyzowanych, Wydawnictwa Naukowo-Techniczne, Warszawa 1992 (in Polish).
[7] J. Rychlewski, W. Cencek, J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[8] J. Rychlewski, Int. J. Quant. Chem. 49, 477 (1994).
[9] W. Cencek, J. Rychlewski, J. Chem. Phys. 98, 1252 (1993).
[10] W. Cencek, J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).
Various aspects of efficient programming of high-performance computer systems are discussed, using an example from modern electronic structure theory. It is shown that efficient programming is indispensable in today’s theoretical studies by reducing drastically involved computer time. Timings from our quantum chemical program CORREL are given for several platforms ranging from Cray Y-MP EL to PC/486.
[1] W. Kołos, L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[2] S. F. Boys, Proc. Roy. Soc. A 2 5 8 , 402 (1960).
[3] K. Singer, Proc. Roy. Soc. A258, 412 (1960).
[4] M. J. D. Powell, Comput. J. 7, 155 (1964).
[5] W. Kołos, Chemia kwantowa, PWN Warszawa, 1986 (in Polish).
[6] A. Kiełbasiński, H. Schwetlick, Numeryczna algebra liniowa. Wprowadzenie do obliczeń zautomatyzowanych, Wydawnictwa Naukowo-Techniczne, Warszawa 1992 (in Polish).
[7] J. Rychlewski, W. Cencek, J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[8] J. Rychlewski, Int. J. Quant. Chem. 49, 477 (1994).
[9] W. Cencek, J. Rychlewski, J. Chem. Phys. 98, 1252 (1993).
[10] W. Cencek, J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).