Large-scale efficient Langevin dynamics, and why it works

EPL

Volumn 88, Issue 2, 2009, Pages

  Dai, Jiayu ^a   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79051469194     PISSN: 02955075     EISSN: 12864854     Source Type: Journal    
DOI: 10.1209/0295-5075/88/20001     Document Type: Article

References (20)

1. Kohn W. and Sham L. J. 1965 Phys. Rev. 140 A1133
2. Marx D. and Hutter J. 2000 Modern Methods and Algorithms of Quantum Chemistry ed Grotendorst J. (Germany: J. von Neumann Institute for Computing, Jülich)
3. Car R. and Parrinello M. 1985 Phys. Rev. Lett. 55 2471
4. Arias T. A., Payne M. C. and Joannopoulos J. D. 1992 Phys. Rev. Lett. 69 1077
5. Arias T. A., Payne M. C. and Joannopoulos J. D. 1992 Phys. Rev. B 45 1538
6. Chan C. T., Bohnen K. P. and Ho K. M. 1993 Phys. Rev. B 47 4771
7. Alfè D. 1999 Comput. Phys. Commun. 118 31
8. VandeVondele J., Krack M., Mohamed F., Parrinello M., Chassaing T. and Hutter J. 2005 Comput. Phys. Commun. 167 103
9. Pulay P. and Fogarasi G. 2004 Chem. Phys. Lett. 386 272
10. Ceriotti M., Bussi G. and Parrinello M. 2009 Phys. Rev. Lett. 102 020601
11. Niklasson A. M. N., Tymczak C. J. and Challacombe M. 2006 Phys. Rev. Lett. 97 123001
12. Kühne T. D., Krack M., Mohamed F. R. and Parrinello M. 2007 Phys. Rev. Lett. 98 066401
13. Krajewski F. R. and Parrinello M. 2006 Phys. Rev. B 73 041105(R)
14. Pastor R. W., Brooks B. R. and Szabo A. 1988 Mol. Phys. 65 1409
15. Giannozzi P. et al 2009 J. Phys.: Condens. Matter 21 395502
16. Perdew J. P., Burke K. and Ernzerhof M. 1996 Phys. Rev. Lett. 77 3865
17. Vanderbilt D. 1990 Phys. Rev. B 41 7892
18. Perdew J. P. and Zunger A. 1981 Phys. Rev. B 23 5048
19. Frenkel D. and Smit B. 1996 Understanding Molecular Simulation (San Diego, USA: Acedemic Press)
20. Kolafa J. 2004 J. Comput. Chem. 25 335