Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

Journal of Chemical Physics

Volumn 133, Issue 23, 2010, Pages

  Sorella, Sandro ^a,b   Capriotti, Luca ^c  

^a SISSA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c Credit Suisse USA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADJOINTS; ALGORITHMIC DIFFERENTIATIONS; CO-ORDINATE TRANSFORMATION; COMPUTATIONAL EFFORT; DIFFERENTIAL FORMS; EFFICIENT ALGORITHM; ELECTRONIC SYSTEMS; FORCE COMPONENT; QUANTUM MONTE CARLO; TOTAL ENERGY; WATER MOLECULE;

ALGORITHMS; MATERIALS PROPERTIES; THERMODYNAMIC PROPERTIES;

MONTE CARLO METHODS;

EID: 78650685084     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3516208     Document Type: Article

References (31)

1. C. Attaccalite and S. Sorella, Phys. Rev. Lett. 100, 114501 (2008). 10.1103/PhysRevLett.100.114501 (Pubitemid 351415953)
2. R. Assaraf and M. Caffarel, J. Chem. Phys. 113, 4028 (2000). 10.1063/1.1286598
3. R. Assaraf and M. Caffarel, J. Chem. Phys. 119, 10536 (2003). 10.1063/1.1621615
4. C. J. Umrigar, Int. J. Quant. Chem. Symp. 23, 217 (1989). 10.1103/PhysRevLett.94.150201
5. A. Badinski and R. J. Needs, Phys. Rev. E 76, 036707 (2007). 10.1103/PhysRevE.76.036707 (Pubitemid 47443063)
6. M. Marchi, S. Azadi, M. Casula, and S. Sorella, J. Chem. Phys. 131, 154116 (2009). 10.1063/1.3249966
7. S. Azadi, C. Cavazzoni, and S. Sorella, Phys. Rev. B. 82, 125112 (2010). 10.1103/PhysRevB.82.125112
8. S. Sorella, M. Casula, and D. Rocca, J. Chem. Phys. 127, 014105 (2007). 10.1063/1.2746035 (Pubitemid 47245118)
9. M. Casula, C. Attaccalite, and S. Sorella, J. Chem. Phys. 121, 7110 (2004). 10.1063/1.1794632
10. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2006). 10.1103/PhysRevLett.98.110201
11. M. Casula, C. Filippi, and S. Sorella, Phys. Rev. Lett. 95, 100201 (2005); 10.1103/PhysRevLett.95.100201 see also M. Casula, S. Moroni, S. Sorella, and C. Filippi, J. Chem. Phys. 132, 154113 (2010). 10.1063/1.3380831 (Pubitemid 41505791)
12. C. Filippi and C. J. Umrigar, Phys. Rev. B 61, R16291 (2000). 10.1103/PhysRevB.61.R16291
13. A. Griewank, Evaluating Derivatives: Principles and Techniques of Algorithmic Differentiation (Frontiers in Applied Mathematics, Philadelphia, 2000).
14. A good source of information can be found at http://www.autodiff.org.
15. See for instance: L. Capriotti and M. Giles, Risk Mag. 23, 79 (2010), and references therein.
16. A tutorial can be also found in L. Capriotti, J. Comp. Finance (in press); available at http://papers.ssrn.com/sol3/papers.cfm?abstract-id=1619626.
17. See: http://www-sop.inria.fr/tropics/tapenade.html.
18. See, e.g., M. Casalegno, M. Mella, and M. Rappe, J. Chem. Phys. 118, 7193 (2003). 10.1063/1.1562605
19. M. Burkatzki, C. Filippi, and M. Dolg, J. Chem. Phys. 126, 234105 (2007). 10.1063/1.2741534 (Pubitemid 47141464)
20. O. Valsson and C. Filippi, J. Chem. Theory Comput. 6, 1275 (2010). 10.1021/ct900692y
21. G. Gurtubay and R. J. Needs, J. Chem. Phys. 127, 124306 (2007). 10.1063/1.2770711 (Pubitemid 47502659)
22. D. M. Ceperley and M. Dewing, J. Chem. Phys. 110, 9812 (1999). 10.1063/1.478034
23. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996). 10.1063/1.471957
24. D. Feller and K. A. Peterson, J. Chem. Phys. 131, 154306 (2009). 10.1063/1.3246353
25. W. S. Benedict, N. Gailer, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956). 10.1063/1.1742731
26. A. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973). 10.1063/1.1680328
27. P. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). 10.1063/1.1908913 (Pubitemid 40858511)
28. G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer, and M. Quack, J. Chem. Phys. 116, 690 (2002). 10.1063/1.1408302 (Pubitemid 34064601)
29. R. Bentwood, A. Barnes, and W. Orville Thomas, J. Mol. Spectrosc. 84, 391 (1980). 10.1016/0022-2852(80)90031-4
30. K. Kuchitsu and Y. Morino, Bull. Chem. Soc. Jpn. 38, 805 (1965); 10.1246/bcsj.38.805 L. A. Curtiss, C. L. Frurip, and M. J. Blander, J. Chem. Phys. 71, 2703 (1979). 10.1029/96GL00947
31. E. Mas, R. Bukowski, K. Szalewicz, G. Groenenboom, P. Wormer, and A. van der Avoird, J. Chem. Phys. 113, 6687 (2000). 10.1063/1.1311289 (Pubitemid 32027291)