Two algorithms to compute projected correlation functions in molecular dynamics simulations

Journal of Chemical Physics

Volumn 140, Issue 12, 2014, Pages

  Carof, Antoine ^a   Vuilleumier, Rodolphe ^b,c   Rotenberg, Benjamin ^a  

^a Université Pierre et Marie Curie Tour   (France)

^b ECOLE NORMALE SUPÉRIEURE   (France)

^c SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; MOLECULAR DYNAMICS;

CORRELATION FUNCTION; DIFFUSIVE DYNAMICS; LENNARD JONES FLUID; MEMORY KERNELS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR DYNAMICS TRAJECTORIES; MORI-ZWANZIG; TAGGED PARTICLE;

ORTHOGONAL FUNCTIONS;

ALGORITHM; ARTICLE; MOLECULAR DYNAMICS;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION;

EID: 84897500210     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4868653     Document Type: Article

References (20)

1. R. Zwanzig, Nonequilibrium Statistical Mechanics (Oxford University Press, Oxford, 2001).
2. R. Zwanzig, Phys. Rev. 124, 983 (1961). 10.1103/PhysRev.124.983
3. H. Mori, Prog. Theor. Phys. 33, 423 (1965). 10.1143/PTP.33.423
4. J. Hynes, R. Kapral, and M. Weinberg, Physica A 80, 105 (1975). 10.1016/0378-4371(75)90162-4
5. T. Franosch, M. Grimm, M. Belushkin, F. M. Mor, G. Foffi, L. Forró, and S. Jeney, Nature (London) 478, 85 (2011). 10.1038/nature10498
6. X.-G. Wu and R. Kapral, J. Chem. Phys. 91, 5528 (1989). 10.1063/1.457556
7. D. Givon, R. Kupferman, and O. H. Hald, Isr. J. Math. 145, 221 (2005). 10.1007/BF02786691
8. B. J. Berne and G. D. Harp, Adv. Chem. Phys. 17, 63 (1970). 10.1002/9780470143636.ch3
9. G. R. Kneller and K. Hinsen, J. Chem. Phys. 115, 11097 (2001). 10.1063/1.1421361
10. C. Hijón, P. Español, E. Vanden-Eijnden, and R. Delgado-Buscalioni, Faraday Discuss. 144, 301 (2009). 10.1039/B902479B
11. E. Darve, J. Solomon, and A. Kia, Proc. Natl. Acad. Sci. U.S.A. 106, 10884 (2009). 10.1073/pnas.0902633106
12. H. K. Shin, C. Kim, P. Talkner, and E. K. Lee, Chem. Phys. 375, 316 (2010). 10.1016/j.chemphys.2010.05.019
13. D. Kauzlarić, P. Español, A. Greiner, and S. Succi, Macromol. Theor. Simul. 20, 526 (2011). 10.1002/mats.201100014
14. M. Berkowitz and W. Wan, J. Chem. Phys. 86, 376 (1987). 10.1063/1.452574
15. S. Koneshan, R. M. Lynden-Bell, and J. C. Rasaiah, J. Am. Chem. Soc. 120, 12041 (1998). 10.1021/ja981997x
16. W. Smith and T. Forester, DLPOLY2 User Manual (Daresbury Laboratory, 2001).
17. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971). 10.1063/1.1674820
18. A. Carof, V. Marry, M. Salanne, J. Hansen, P. Turq, and B. Rotenberg, Mol. Simul. 40, 237 (2014). 10.1080/08927022.2013.840894
19. J. T. Hynes, J. Chem. Phys. 59, 3459 (1973). 10.1063/1.1680503
20. T. Yamaguchi, T. Matsuoka, and S. Koda, J. Chem. Phys. 122, 014512 (2005). 10.1063/1.1828039