Revised self-consistent continuum solvation in electronic-structure calculations

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages

  Andreussi, Oliviero ^a,b   Dabo, Ismaila ^c   Marzari, Nicola ^b  

^a Massachusetts Institute of Technology   (United States)

^b EPFL   (Switzerland)

^c UNIVERSITÉ PARIS EST   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN DOWN; CONTINUUM SOLVATION MODELS; DIRECT MAPPING; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC WAVE FUNCTIONS; ELECTROSTATIC ENERGIES; EXPERIMENTAL DATA; FUNCTIONAL FORMS; HIGH-DENSITY REGIONS; INDUCED POLARIZATION; ITERATIVE PROCEDURES; MEAN ABSOLUTE ERROR; MULTI-GRID ALGORITHMS; NUCLEAR CHARGES; POLARIZABLE CONTINUUM MODEL; SOLVATION ENERGY; SOLVATION MODELS; TWO PARAMETER;

CHEMICAL COMPOUNDS; CONTINUUM MECHANICS; HYDROGEN; POISSON EQUATION; SOLVENTS;

SOLVATION;

EID: 84857241835     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3676407     Document Type: Conference Paper

References (64)

1. J. L. Fattebert and F. Gygi, J. Comput. Chem. 23, 662 (2002). 10.1002/jcc.10069 (Pubitemid 34312087)
2. D. A. Scherlis, J. L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, J. Chem. Phys. 124, 074103 (2006). 10.1063/1.2168456 (Pubitemid 43278104)
3. M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005). 10.1103/PhysRevLett.94.145501 (Pubitemid 40620422)
4. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994). 10.1021/cr00031a013
5. C. J. Cramer and D. G. Truhlar, Chem. Rev. 99, 2161 (1999). 10.1021/cr960149m
6. M. Orozco, Chem. Rev. 100, 4187 (2000). 10.1021/cr990052a (Pubitemid 32067769)
7. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005). 10.1021/cr9904009 (Pubitemid 41222791)
8. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993). 10.1063/1.465574
9. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996). 10.1063/1.471957
10. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). 10.1063/1.1630560
11. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys. 122, 014515 (2005). 10.1063/1.1828433 (Pubitemid 41047786)
12. P. H. L. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). 10.1063/1.1908913 (Pubitemid 40858511)
13. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001). 10.1063/1.1407287 (Pubitemid 33047857)
14. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003). 10.1103/PhysRevLett.91.215503
15. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
16. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999). 10.1103/PhysRevLett.82.3308
17. A. Pasquarello and R. Resta, Phys. Rev. B 68, 174302 (2003). 10.1103/PhysRevB.68.174302
18. M. Sharma, R. Resta, and R. Car, Phys. Rev. Lett. 98, 247401 (2007). 10.1103/PhysRevLett.98.247401 (Pubitemid 47139864)
19. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936). 10.1021/ja01299a050
20. B. Mennucci, E. Cances, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997). 10.1021/jp971959k
21. E. Cances and B. Mennucci, J. Math. Chem. 23, 309 (1998). 10.1023/A:1019133611148
22. A. Klamt and G. Schuurmann, J. Chem. Soc., Perkin Trans. 2 1993, 799 (1993). 10.1039/p29930000799
23. S. Corni and J. Tomasi, J. Chem. Phys. 114, 3739 (2001). 10.1063/1.1342241 (Pubitemid 32253386)
24. J. L. Fattebert and F. Gygi, Int. J. Quantum Chem. 93, 139 (2003). 10.1002/qua.10548
25. J. Dziedzic, H. H. Helal, C. K. Skylaris, A. A. Mostofi, and M. C. Payne, Europhys. Lett. 95, 43001 (2011). 10.1209/0295-5075/95/43001
26. V. M. Sanchez, M. Sued, and D. A. Scherlis, J. Chem. Phys. 131, 174108 (2009). 10.1063/1.3254385
27. J. L. Pascualahuir and E. Silla, J. Comput. Chem. 11, 1047 (1990). 10.1002/jcc.540110907
28. E. Silla, F. Villar, O. Nilsson, J. L. Pascualahuir, and O. Tapia, J. Mol. Graphics 8, 168 (1990). 10.1016/0263-7855(90)80059-O
29. G. Scalmani and M. J. Frisch, J. Chem. Phys. 132, 114110 (2010). 10.1063/1.3359469
30. F. Lipparini, G. Scalmani, B. Mennucci, E. Cances, M. Caricato, and M. J. Frisch, J. Chem. Phys. 133, 014106 (2010). 10.1063/1.3454683
31. H. M. Senn, P. M. Margl, R. Schmid, T. Ziegler, and P. E. Blochl, J. Chem. Phys. 118, 1089 (2003). 10.1063/1.1528890
32. A. W. Lange and J. M. Herbert, J. Chem. Phys. 133, 244111 (2010). 10.1063/1.3511297
33. J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, and M. J. Frisch, J. Phys. Chem. 100, 16098 (1996). 10.1021/jp960488j
34. K. B. Wiberg, T. A. Keith, M. J. Frisch, and M. Murcko, J. Phys. Chem. 99, 9072 (1995). 10.1021/j100022a019
35. D. M. Chipman, J. Chem. Phys. 124, 224111 (2006). 10.1063/1.2203068 (Pubitemid 43893843)
36. D. G. Anderson, J. ACM 12, 547 (1965). 10.1145/321296.321305
37. D. D. Johnson, Phys. Rev. B 38, 12807 (1988). 10.1103/PhysRevB.38.12807
38. P. Pulay, Chem. Phys. Lett. 73, 393 (1980). 10.1016/0009-2614(80)80396-4
39. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). 10.1103/PhysRevB.51.4014
40. a) I. Dabo, B. Kozinsky, N. E. Singh-Miller, and N. Marzari, Phys. Rev. B 77, 115139 (2008). 10.1103/PhysRevB.77.115139
41. b) I. Dabo, B. Kozinsky, N. E. Singh-Miller, and N. Marzari, Phys. Rev. B 84, 159910 (2011). 10.1103/PhysRevB.84.159910
42. Y. Li and I. Dabo, Phys. Rev. B 84, 155127 (2011). 10.1103/PhysRevB.84. 155127
43. A. Ben-Naim, Solvation Thermodynamics (Plenum, New York, 1987).
44. A. Ben-Naim, Statistical Thermodynamics for Chemists and Biochemists (Plenum, New York, 1992).
45. C. Amovilli and B. Mennucci, J. Phys. Chem. B 101, 1051 (1997). 10.1021/jp9621991
46. C. J. Cramer and D. G. Truhlar, Acc. Chem. Res. 41, 760 (2008). 10.1021/ar800019z
47. D. Shivakumar, J. Williams, Y. J. Wu, W. Damm, J. Shelley, and W. Sherman, J. Chem. Theory Comput. 6, 1509 (2010). 10.1021/ct900587b
48. See supplementary material at http://dx.doi.org/10.1063/1.3676407 E-JCPSA6-136-039203 for detailed results on the molecules of the fitting set.
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
50. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian Inc. Wallingford, CT, 2009.
51. A. Bondi, J. Phys. Chem. 68, 441 (1964). 10.1021/j100785a001
52. M. L. Connolly, J. Appl. Crystallogr. 16, 548 (1983). 10.1107/S0021889883010985
53. J. L. Pascualahuir, E. Silla, and I. Tunon, J. Comput. Chem. 15, 1127 (1994). 10.1002/jcc.540151009
54. V. Barone, M. Cossi, and J. Tomasi, J. Chem. Phys. 107, 3210 (1997). 10.1063/1.474671
55. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992). 10.1021/ja00051a040
56. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
57. A. D. Corso, PSlibrary version 0.1, see http://qe-forge.org/projects/ pslibrary.
58. M. Authors, Quantum ESPRESSO online pseudopotential library, see http://www.quantum-espresso.org/pseudo.php.
59. M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem. Phys. 117, 43 (2002). 10.1063/1.1480445 (Pubitemid 34783207)
60. C. G. Zhan, J. Bentley, and D. M. Chipman, J. Chem. Phys. 108, 177 (1998). 10.1063/1.475371
61. C. Curutchet, M. Orozco, and F. J. Luque, J. Comput. Chem. 22, 1180 (2001). 10.1002/jcc.1076 (Pubitemid 32662795)
62. I. Soteras, C. Curutchet, A. Bidon-Chanal, M. Orozco, and F. J. Luque, J. Mol. Struct.: THEOCHEM 727, 29 (2005). 10.1016/j.theochem.2005.02.029 (Pubitemid 41133233)
63. A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco, and F. J. Luque, Acc. Chem. Res. 42, 489 (2009). 10.1021/ar800187p
64. P. Holoborodko, Smooth noise robust differentiators, 2008, see http://www.holoborodko.com/pavel/numerical-methods/numerical-derivative/ smooth-low-noise-differentiators/.