Theor Chem Acc (2015) 134:102
1 3
method is limited to Coulomb energy only because of the
problem to calculate effi ciently integrals of ( gk | gk ) and
( gg | gk ) types. The factorization method may be profi table
in this context.
Finally, a brief remark on economy is noteworthy. At
the present price level, a single CPU with a GPU (used in
the present setup) is 2–3 times cheaper than a computer
with 12 CPU’s (also used in the present demonstration),
still providing more than one order of magnitude better
performance.
Acknowledgments This work was conducted in the framework of
the COST Action CM1301 (CELINA), supported also by the Czech
Ministry of Education, Youth and Sports (Grant LD14088) and Grant
Agency of the Czech Republic (Grant P208/11/0452).
References
1. Čársky P, Čurík R (2014) Theor Chem Acc 133:1466
2. Winstead C, McKoy V (1995) In: Yarkony DR (ed) Modern electronic structure theory part II. World Scientifi c, Singapore
3. Čársky P, Čurík R (2012) In: Čársky P, Čurík R (eds) Lowenergy electron scattering from molecules, biomolecules and
surfaces. CRC Press, Taylor@Francis Group, Boca Raton
4. Itikawa Y (2004) J Phys B 37:R1
5. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J
Quantum Chem Quantum Chem Symp 13:225
6. Čurík R, Čársky P (2003) J Phys B 36:2165
7. Čurík R, Šulc M (2010) J Phys B 43:175205
8. Dunning TH Jr, Hay PJ (1977) In: Schaefer HF III (ed) Modern
theoretical chemistry, vol 3. Plenum Press, New York
9. Chien SH, Gill PMW (2006) J Comput Chem 27:730
10. Lebedev VI (1975) Zh Vychisl Mat Mat Fiz 15:48
11. Lebedev VI (1976) Zh Vychisl Mat Mat Fiz 16:293
12. Füsti-Molnar L, Pulay P (2002) J Chem Phys 116:7795
13. Ufi mtsev IS, Martinez TJ (2008) J Chem Theory Comput 4:222
14. Yasuda K (2008) J Comput Chem 29:334
15. Kussmann J, Ochsenfeld C (2013) J Chem Phys 138:134114
16. Kussmann J, Ochsenfeld C (2015) J Chem Theory Comput
11:918
17. Asadchev A, Allada V, Felder J, Bode BM, Gordon MS, Windus
TL (2010) J Chem Theory Comput 6:696
18. Wu X, Koslowski A, Thiel W (2012) J Chem Theory Comput
8:2272
19. Carvalho Maia JD, Carvalho GAU, Mangueira CP Jr, Santana
SR, Cabral LAF, Rocha GB (2012) J Chem Theory Comput
8:3072
20. Ufi mtsev IS, Martinez TJ (2009) J Chem Theory Comput 5:1004
21. Yasuda K (2008) J Chem Theory Comput 4:1230
22. Luehr N, Ufi mtsev IS, Martinez TJ (2011) J Chem Theory Comput 7:949
23. Isborn CM, Luehr N, Ufi mtsev IS, Martinez TJ (2011) J Chem
Theory Comput 7:1814
24. Vogt L, Olivares-Amaya R, Kermes S, Shao Y, Amador-Bedolla
C, Aspuru-Guzik A (2008) J Phys Chem A 112:2049
25. Olivarez-Amaya R, Watson MA, Edgar RG, Vogt L, Shao Y,
Aspuru-Guzik A (2010) J Chem Theory Comput 6:135
26. Maurer SA, Kussmann J, Ochsenfeld C (2014) J Chem Phys
141:051106
27. DePrince AE III, Hammond JR (2011) J Chem Theory Comput
7:1287
28. Bhaskaran-Nair K, Ma W, Krishnamoorthy S, Villa O, van Dam
HJJ, Apra E, Kowalski K (2013) J Chem Theory Comput 9:1949
29. Anderson AG, Goddard WA III, Schröder P (2007) Comput Phys
Commun 177:298
30. Neese F, Wennmohs F, Hansen A, Becker U (2009) Chem Phys
356:98
31. Hohenstein EG, Parrish RM, Martinez TJ (2012) J Chem Phys
137:044103
32. Hohenstein EG, Kokkila SIL, Parrish RM, Martinez TJ (2013) J
Chem Phys 138:124111
23
Reprinted from the journal
1 3
method is limited to Coulomb energy only because of the
problem to calculate effi ciently integrals of ( gk | gk ) and
( gg | gk ) types. The factorization method may be profi table
in this context.
Finally, a brief remark on economy is noteworthy. At
the present price level, a single CPU with a GPU (used in
the present setup) is 2–3 times cheaper than a computer
with 12 CPU’s (also used in the present demonstration),
still providing more than one order of magnitude better
performance.
Acknowledgments This work was conducted in the framework of
the COST Action CM1301 (CELINA), supported also by the Czech
Ministry of Education, Youth and Sports (Grant LD14088) and Grant
Agency of the Czech Republic (Grant P208/11/0452).
References
1. Čársky P, Čurík R (2014) Theor Chem Acc 133:1466
2. Winstead C, McKoy V (1995) In: Yarkony DR (ed) Modern electronic structure theory part II. World Scientifi c, Singapore
3. Čársky P, Čurík R (2012) In: Čársky P, Čurík R (eds) Lowenergy electron scattering from molecules, biomolecules and
surfaces. CRC Press, Taylor@Francis Group, Boca Raton
4. Itikawa Y (2004) J Phys B 37:R1
5. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J
Quantum Chem Quantum Chem Symp 13:225
6. Čurík R, Čársky P (2003) J Phys B 36:2165
7. Čurík R, Šulc M (2010) J Phys B 43:175205
8. Dunning TH Jr, Hay PJ (1977) In: Schaefer HF III (ed) Modern
theoretical chemistry, vol 3. Plenum Press, New York
9. Chien SH, Gill PMW (2006) J Comput Chem 27:730
10. Lebedev VI (1975) Zh Vychisl Mat Mat Fiz 15:48
11. Lebedev VI (1976) Zh Vychisl Mat Mat Fiz 16:293
12. Füsti-Molnar L, Pulay P (2002) J Chem Phys 116:7795
13. Ufi mtsev IS, Martinez TJ (2008) J Chem Theory Comput 4:222
14. Yasuda K (2008) J Comput Chem 29:334
15. Kussmann J, Ochsenfeld C (2013) J Chem Phys 138:134114
16. Kussmann J, Ochsenfeld C (2015) J Chem Theory Comput
11:918
17. Asadchev A, Allada V, Felder J, Bode BM, Gordon MS, Windus
TL (2010) J Chem Theory Comput 6:696
18. Wu X, Koslowski A, Thiel W (2012) J Chem Theory Comput
8:2272
19. Carvalho Maia JD, Carvalho GAU, Mangueira CP Jr, Santana
SR, Cabral LAF, Rocha GB (2012) J Chem Theory Comput
8:3072
20. Ufi mtsev IS, Martinez TJ (2009) J Chem Theory Comput 5:1004
21. Yasuda K (2008) J Chem Theory Comput 4:1230
22. Luehr N, Ufi mtsev IS, Martinez TJ (2011) J Chem Theory Comput 7:949
23. Isborn CM, Luehr N, Ufi mtsev IS, Martinez TJ (2011) J Chem
Theory Comput 7:1814
24. Vogt L, Olivares-Amaya R, Kermes S, Shao Y, Amador-Bedolla
C, Aspuru-Guzik A (2008) J Phys Chem A 112:2049
25. Olivarez-Amaya R, Watson MA, Edgar RG, Vogt L, Shao Y,
Aspuru-Guzik A (2010) J Chem Theory Comput 6:135
26. Maurer SA, Kussmann J, Ochsenfeld C (2014) J Chem Phys
141:051106
27. DePrince AE III, Hammond JR (2011) J Chem Theory Comput
7:1287
28. Bhaskaran-Nair K, Ma W, Krishnamoorthy S, Villa O, van Dam
HJJ, Apra E, Kowalski K (2013) J Chem Theory Comput 9:1949
29. Anderson AG, Goddard WA III, Schröder P (2007) Comput Phys
Commun 177:298
30. Neese F, Wennmohs F, Hansen A, Becker U (2009) Chem Phys
356:98
31. Hohenstein EG, Parrish RM, Martinez TJ (2012) J Chem Phys
137:044103
32. Hohenstein EG, Kokkila SIL, Parrish RM, Martinez TJ (2013) J
Chem Phys 138:124111
23
Reprinted from the journal