Solution of coupled cluster equations with usage of first order multistep methods
Abstract
Results describing features of iterative calculation of coupled cluster method wave function with usage of optimization approaches based on information stored from approximate solutions obtained from previous iterations are presented. The direct inversion in the iterative subspace technique (DIIS), heavy ball method, and techniques based on Yu. E. Nesterov approach were considered. As an example the effectiveness of DIIS and heavy ball methods in semi-empirical calculations of π-conjugated systems was described.
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Coester F., Kümmel H. // Nucl. Phys. – 1960. – V. 17. – P. 477-485.
Kümmel H. // Theor. Chim. Acta. –1991. – V. 80. – P.81-89.
Ivanov V. V. Adamowicz L. // J. Chem. Phys. – 2000. – V. 112, №21. – P. 9258-9268.
Henderson T. M., Bulik I. W., Stein T., Scuseria G. E. // J. Chem. Phys. – 2014. – V. 141. – P. 244104.
Bulik I. W., Henderson T. M., Scuseria G. E. // J. Chem. Theory Comput. – 2015. – V. 11. – P. 3171-3179.
Bartlett R. J. // Ann. Rev. Phys. Chem. – 1981. – V. 32. – P. 359-401.
Polyak B. T. Vvedenie v optimizaciyu. M.: Nauka, 1983. – 384 p. (in Russian)
Pulay P. // J. Comput. Chem. – 1982. – V.3. – P. 556-560.
Cancés E., Le Bris C. // Int. J. Quant. Chem. – 2000. – V. – 79. – P. 82-90.
Scuseria G. E., Lee T. J., Schaefer III H. // Chem. Phys. Letter. – 1986. – V. 130, № 3. – P. 236-239.
Ivanov V. V. // Visn. Hark. Nac. Univ. 2002. – № 549. Ser. Him. Issue 8 (31). – P. 21-23. (in Russian)
Nesterov Yu. E. // J. Vy'chisl. Matem. i Matem. Fiz. – 1984. – V. 24, № 7. – P. 1090-1093. (in Russian)
Nesterov Yu. E., Nemirovskii A. S. Interior-Point Polynomial Algorithms in Convex Pro-gramming. SIAM, Philadelphia, 1994. – 405 p.
Nesterov Yu. E. Introductory lectures on convex optimization: a basic course // New York: Springer science+Business media. – 2004. – 235 p.
Pariser R., Parr R. G. // J. Chem. Phys. – 1953. – V. 21. – P. 466-471.
Pople J. A. // Trans. Faraday Soc. – 1953. – 49. – P. 1375-1385.
Onho K. // Theor. Chim. Acta. – 1964. – V. 2. – P. 219-227.
