Ab initio Electronic Structure of Liquid Water

Physical Review Letters

Volumn 117, Issue 18, 2016, Pages

  Chen, Wei ^a   Ambrosio, Francesco ^a   Miceli, Giacomo ^a   Pasquarello, Alfredo ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS; QUANTUM THEORY;

BAND EDGE POSITION; BAND GAP RENORMALIZATION; CONDUCTION-BAND MINIMUM; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTUM FLUCTUATION; STRUCTURE OF LIQUIDS; VALENCE-BAND MAXIMUMS;

CALCULATIONS;

EID: 84994663082     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.117.186401     Document Type: Article

References (77)

1. M. Grätzel, Nature (London) 414, 338 (2001). NATUAS 0028-0836 10.1038/35104607
2. M. G. Walter, E. L. Warren, J. R. McKone, S. W. Boettcher, Q. Mi, E. A. Santori, and N. S. Lewis, Chem. Rev. 110, 6446 (2010). CHREAY 0009-2665 10.1021/cr1002326
3. I. Watanabe, J. B. Flanagan, and P. Delahay, J. Chem. Phys. 73, 2057 (1980). JCPSA6 0021-9606 10.1063/1.440427
4. P. Delahay and K. V. Burg, Chem. Phys. Lett. 83, 250 (1981). CHPLBC 0009-2614 10.1016/0009-2614(81)85456-5
5. B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel, J. Phys. Chem. A 108, 2625 (2004). JPCAFH 1089-5639 10.1021/jp030263q
6. D. Grand, A. Bernas, and E. Amouyal, Chem. Phys. 44, 73 (1979). CMPHC2 0301-0104 10.1016/0301-0104(79)80064-6
7. A. Bernas, D. Grand, and E. Amouyal, J. Phys. Chem. 84, 1259 (1980). JPCHAX 0022-3654 10.1021/j100447a039
8. A. Bernas, C. Ferradini, and J.-P. Jay-Gerin, Chem. Phys. 222, 151 (1997). CMPHC2 0301-0104 10.1016/S0301-0104(97)00213-9
9. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993). JCPSA6 0021-9606 10.1063/1.465574
10. C. Adriaanse, J. Cheng, V. Chau, M. Sulpizi, J. VandeVondele, and M. Sprik, J. Phys. Chem. Lett. 3, 3411 (2012). JPCLCD 1948-7185 10.1021/jz3015293
11. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
12. V. Garbuio, M. Cascella, L. Reining, R. Del Sole, and O. Pulci, Phys. Rev. Lett. 97, 137402 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.137402
13. D. Lu, F. Gygi, and G. Galli, Phys. Rev. Lett. 100, 147601 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.147601
14. T. A. Pham, C. Zhang, E. Schwegler, and G. Galli, Phys. Rev. B 89, 060202 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.060202
15. N. Kharche, J. T. Muckerman, and M. S. Hybertsen, Phys. Rev. Lett. 113, 176802 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.113.176802
16. D. Opalka, T. A. Pham, M. Sprik, and G. Galli, J. Chem. Phys. 141, 034501 (2014). JCPSA6 0021-9606 10.1063/1.4887259
17. C. Fang, W.-F. Li, R. S. Koster, J. Klimes, A. van Blaaderen, and M. A. van Huis, Phys. Chem. Chem. Phys. 17, 365 (2015). PPCPFQ 1463-9076 10.1039/C4CP04202F
18. D. Opalka, T. A. Pham, M. Sprik, and G. Galli, J. Phys. Chem. B 119, 9651 (2015). JPCBFK 1520-6106 10.1021/acs.jpcb.5b04189
19. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. 93, 126406 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406
20. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. 96, 226402 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.226402
21. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.246403
22. F. Bruneval and M. Gatti, in First Principles Approaches to Spectroscopic Properties of Complex Materials, Topics in Current Chemistry, Vol. 347, edited by C. Di Valentin, S. Botti, and M. Cococcioni (Springer, Berlin Heidelberg, 2014), pp. 99-135.
23. A. Wallqvist and B. Berne, Chem. Phys. Lett. 117, 214 (1985). CHPLBC 0009-2614 10.1016/0009-2614(85)80206-2
24. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985). JCPSA6 0021-9606 10.1063/1.448641
25. M. Benoit, D. Marx, and M. Parrinello, Nature (London) 392, 258 (1998). NATUAS 0028-0836 10.1038/32609
26. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999). NATUAS 0028-0836 10.1038/17579
27. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.017801
28. M. Ceriotti, J. Cuny, M. Parrinello, and D. E. Manolopoulos, Proc. Natl. Acad. Sci. U.S.A. 110, 15591 (2013). PNASA6 0027-8424 10.1073/pnas.1308560110
29. M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, and T. E. Markland, Chem. Rev. 116, 7529 (2016). CHREAY 0009-2665 10.1021/acs.chemrev.5b00674
30. S. Zollner, M. Cardona, and S. Gopalan, Phys. Rev. B 45, 3376 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.45.3376
31. M. Cardona and M. L. W. Thewalt, Rev. Mod. Phys. 77, 1173 (2005). RMPHAT 0034-6861 10.1103/RevModPhys.77.1173
32. R. Ramírez, C. P. Herrero, and E. R. Hernández, Phys. Rev. B 73, 245202 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.245202
33. R. Ramírez, C. P. Herrero, E. R. Hernández, and M. Cardona, Phys. Rev. B 77, 045210 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.045210
34. A. Marini, Phys. Rev. Lett. 101, 106405 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.106405
35. F. Giustino, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 105, 265501 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.265501
36. E. Cannuccia and A. Marini, Phys. Rev. Lett. 107, 255501 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.255501
37. S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, and X. Gonze, Comput. Mater. Sci. 83, 341 (2014). CMMSEM 0927-0256 10.1016/j.commatsci.2013.11.031
38. G. Antonius, S. Poncé, P. Boulanger, M. Côté, and X. Gonze, Phys. Rev. Lett. 112, 215501 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.215501
39. G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, and M. Côté, Phys. Rev. B 92, 085137 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.92.085137
40. W. Chen and A. Pasquarello, Phys. Rev. B 92, 041115 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.92.041115
41. S. Sharma, J. K. Dewhurst, A. Sanna, and E. K. U. Gross, Phys. Rev. Lett. 107, 186401 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.186401
42. S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem. 64, 387 (2013). ARPLAP 0066-426X 10.1146/annurev-physchem-040412-110122
43. M. Ceriotti, J. More, and D. E. Manolopoulos, Comput. Phys. Commun. 185, 1019 (2014). CPHCBZ 0010-4655 10.1016/j.cpc.2013.10.027
44. P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
45. M. Ceriotti, G. Bussi, and M. Parrinello, Phys. Rev. Lett. 103, 030603 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.030603
46. M. Ceriotti, D. E. Manolopoulos, and M. Parrinello, J. Chem. Phys. 134, 084104 (2011). JCPSA6 0021-9606 10.1063/1.3556661
47. M. Ceriotti and T. E. Markland, J. Chem. Phys. 138, 014112 (2013). JCPSA6 0021-9606 10.1063/1.4772676
48. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007) JCPSA6 0021-9606. 10.1063/1.2408420
49. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.117.186401, which includes Refs. [28,50-59], for details on the MD simulation length, the choice of the rVV10 (Equation presented) parameter, enhanced proton transfer with NQEs, and convergence of the (Equation presented) quasiparticle energies.
50. I.-C. Lin, A. P. Seitsonen, M. D. Coutinho-Neto, I. Tavernelli, and U. Rothlisberger, J. Phys. Chem. B 113, 1127 (2009). JPCBFK 1520-6106 10.1021/jp806376e
51. G. Miceli, S. de Gironcoli, and A. Pasquarello, J. Chem. Phys. 142, 034501 (2015). JCPSA6 0021-9606 10.1063/1.4905333
52. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). JCPSA6 0021-9606 10.1063/1.3521275
53. R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.041108
54. F. Ambrosio, G. Miceli, and A. Pasquarello, J. Chem. Phys. 143, 244508 (2015). JCPSA6 0021-9606 10.1063/1.4938189
55. T. Björkman, Phys. Rev. B 86, 165109 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.165109
56. P. H. -L. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). JCPSA6 0021-9606 10.1063/1.1908913
57. S. Lebègue, B. Arnaud, M. Alouani, and P. E. Bloechl, Phys. Rev. B 67, 155208 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.67.155208
58. F. Gygi and A. Baldereschi, Phys. Rev. B 34, 4405 (1986). PRBMDO 0163-1829 10.1103/PhysRevB.34.4405
59. W. Chen and A. Pasquarello, Phys. Rev. B 90, 165133 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.165133
60. J. Schmidt, J. VandeVondele, I.-F. W. Kuo, D. Sebastiani, J. I. Siepmann, J. Hutter, and C. J. Mundy, J. Phys. Chem. B 113, 11959 (2009). JPCBFK 1520-6106 10.1021/jp901990u
61. J. Wang, G. Romn-Prez, J. M. Soler, E. Artacho, and M.-V. Fernndez-Serra, J. Chem. Phys. 134, 024516 (2011). JCPSA6 0021-9606 10.1063/1.3521268
62. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011). JCTCCE 1549-9618 10.1021/ct200329e
63. I.-C. Lin, A. P. Seitsonen, I. Tavernelli, and U. Rothlisberger, J. Chem. Theory Comput. 8, 3902 (2012). JCTCCE 1549-9618 10.1021/ct3001848
64. A. K. Soper, ISRN Phys. Chem. 2013, 279463 (2013). IPCSCN 2090-7761 10.1155/2013/279463
65. A. K. Soper, Chem. Phys. 258, 121 (2000). CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8
66. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
67. F. Giberti, A. A. Hassanali, M. Ceriotti, and M. Parrinello, J. Phys. Chem. B 118, 13226 (2014). JPCBFK 1520-6106 10.1021/jp507752e
68. M. Del Ben, J. Hutter, and J. VandeVondele, J. Chem. Phys. 143, 054506 (2015). JCPSA6 0021-9606 10.1063/1.4927325
69. D. Thouless, Phys. Rep. 13, 93 (1974). PRPLCM 0370-1573 10.1016/0370-1573(74)90029-5
70. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121, 5400 (2004). JCPSA6 0021-9606 10.1063/1.1782074
71. R. A. DiStasio, B. Santra, Z. Li, X. Wu, and R. Car, J. Chem. Phys. 141, 084502 (2014). JCPSA6 0021-9606 10.1063/1.4893377
72. X. Gonze, Comput. Phys. Commun. 180, 2582 (2009). CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
73. B. Winter and M. Faubel, Chem. Rev. 106, 1176 (2006). CHREAY 0009-2665 10.1021/cr040381p
74. R. van de Krol, in Photoelectrochemical Hydrogen Production, Vol. 102, edited by R. van de Krol and M. Grätzel (Springer, New York, 2011), pp. 13-67.
75. F. Ambrosio, G. Miceli, and A. Pasquarello, J. Phys. Chem. B 120, 7456 (2016). JPCBFK 1520-6106 10.1021/acs.jpcb.6b03876
76. S. Trasatti, Pure Appl. Chem. 58, 955 (1986). PACHAS 0033-4545 10.1351/pac198658070955
77. A. Grüneis, G. Kresse, Y. Hinuma, and F. Oba, Phys. Rev. Lett. 112, 096401 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.096401