Statistical average of model orbital potentials for extended systems: Calculation of the optical absorption spectrum of liquid water

Journal of Chemical Physics

Volumn 132, Issue 18, 2010, Pages

  Bernasconi, Leonardo ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BULK LIQUID; CLASSICAL MOLECULAR DYNAMICS; DFT CALCULATION; EXCHANGE-CORRELATION KERNEL; EXCHANGE-CORRELATION POTENTIAL; EXPERIMENTAL DATA; EXTENDED SYSTEMS; LIQUID SAMPLE; LIQUID WATER; OPTICAL ABSORPTION SPECTRUM; ROOM TEMPERATURE; STATISTICAL AVERAGE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION SPECTROSCOPY; GREEN'S FUNCTION; LIGHT ABSORPTION; LIQUIDS; LOCAL DENSITY APPROXIMATION; MOLECULAR DYNAMICS; OPTICAL MATERIALS; SULFUR COMPOUNDS; WATER ABSORPTION;

DENSITY FUNCTIONAL THEORY;

EID: 77952724142     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3414351     Document Type: Article

References (117)

1. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 52, 997 (1984). 10.1103/PhysRevLett.52.997
2. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. AQCHA9 0065-3276 21, 255 (1990). 10.1016/S0065-3276(08)60600-0
3. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), p. 391. 10.1016/S1380-7323(96)80093-8
4. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 76, 1212 (1996). 10.1103/PhysRevLett.76.1212
5. H. Weiss, R. Ahlrichs, and M. Häser, J. Chem. Phys. JCPSA6 0021-9606 99, 1262 (1993). 10.1063/1.465370
6. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 104, 5134 (1996). 10.1063/1.471140
7. F. Furche and R. Ahlrichs, J. Chem. Phys. JCPSA6 0021-9606 117, 7433 (2002). 10.1063/1.1508368 (Pubitemid 35354307)
8. J. Hutter, J. Chem. Phys. JCPSA6 0021-9606 118, 3928 (2003). 10.1063/1.1540109
9. D. Rappoport and F. Furche, J. Chem. Phys. JCPSA6 0021-9606 122, 064105 (2005). 10.1063/1.1844492 (Pubitemid 41042254)
10. N. L. Doltsinis and D. S. Kosov, J. Chem. Phys. JCPSA6 0021-9606 122, 144101 (2005). 10.1063/1.1872812 (Pubitemid 40858296)
11. G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 124, 094107 (2006). 10.1063/1.2173258 (Pubitemid 43346522)
12. J. C. Tully, J. Chem. Phys. JCPSA6 0021-9606 93, 1061 (1990). 10.1063/1.459170
13. N. L. Doltsinis and D. Marx, J. Theor. Comput. Chem. JTCCAC 0219-6336 1, 319 (2002). 10.1142/S0219633602000257
14. M. E. Casida, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 914, 3 (2009). 10.1016/j.theochem.2009.08.018
15. S. Hirata, M. Head-Gordon, and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 111, 10774 (1999). 10.1063/1.480443
16. A. Dreuw and M. Head-Gordon, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 105, 4009 (2005). 10.1021/cr0505627
17. A. Zangwill and P. Soven, Phys. Rev. B PRBMDO 0163-1829 24, 4121 (1981). 10.1103/PhysRevB.24.4121
18. S. Coriani, S. Host, B. Jansik, L. Thogersen, J. Olsen, P. Jorgensen, S. Reine, F. Pawlowski, T. Helgaker, and P. Salek, J. Chem. Phys. JCPSA6 0021-9606 126, 154108 (2007). 10.1063/1.2715568 (Pubitemid 46644910)
19. T. Kjrgaard, P. Jorgensen, J. Olsen, S. Coriani, and T. Helgaker, J. Chem. Phys. JCPSA6 0021-9606 129, 054106 (2008). 10.1063/1.2961039
20. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andŕs, Mol. Phys. MOPHAM 0026-8976 97, 859 (1999). 10.1080/00268979909482888
21. M. E. Casida, F. Gutierrez, J. Guan, F. -X. Gadea, D. Salahub, and J. -P. Daudey, J. Chem. Phys. JCPSA6 0021-9606 113, 7062 (2000). 10.1063/1.1313558 (Pubitemid 32021203)
22. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 119, 2943 (2003). 10.1063/1.1590951
23. O. Gritsenko and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 121, 655 (2004). 10.1063/1.1759320
24. E. J. Baerends and O. Gritsenko, J. Chem. Phys. JCPSA6 0021-9606 123, 062202 (2005). 10.1063/1.1904566 (Pubitemid 41231960)
25. J. Neugebauer, O. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 124, 214102 (2006). 10.1063/1.2197829 (Pubitemid 43877795)
26. C. Hu, O. Sugino, and Y. Miyamoto, Phys. Rev. A PLRAAN 1050-2947 74, 032508 (2006). 10.1103/PhysRevA.74.032508 (Pubitemid 44477059)
27. C. Hu and O. Sugino, J. Chem. Phys. JCPSA6 0021-9606 126, 074112 (2007). 10.1063/1.2436887
28. M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. JCPSA6 0021-9606 130, 054112 (2009). 10.1063/1.3073302
29. T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. JACSAT 0002-7863 131, 2818 (2009). 10.1021/ja8087482
30. T. Gimon, A. Ipatov, A. Heβelmann, and A. Görling, J. Theor. Comput. Chem. JTCCAC 0219-6336 5, 781 (2009). 10.1021/ct800539a
31. A. Heβelmann, A. Ipatov, and A. Görling, Phys. Rev. A PLRAAN 1050-2947 80, 012507 (2009). 10.1103/PhysRevA.80.012507
32. D. J. Tozer and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 109, 10180 (1998). 10.1063/1.477711 (Pubitemid 128678452)
33. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. IJQCB2 0020-7608 70, 933 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5<933:: AID-QUA39>3.0.CO;2-Z
34. M. E. Casida and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 113, 8918 (2000). 10.1063/1.1319649 (Pubitemid 32033357)
35. S. Hirata, C. G. Zhan, E. Apra, T. L. Windlus, and D. A. Dixon, J. Phys. Chem. A JPCAFH 1089-5639 107, 10154 (2003). 10.1021/jp035667x
36. A. Wasserman, N. T. Maitra, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 91, 263001 (2003). 10.1103/PhysRevLett.91.263001
37. A. Wasserman and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 95, 163006 (2005). 10.1103/PhysRevLett.95.163006 (Pubitemid 41777425)
38. S. Tretiak and V. Chernyak, J. Chem. Phys. JCPSA6 0021-9606 119, 8809 (2003). 10.1063/1.1614240
39. C. M. Isborn and X. Li, J. Chem. Phys. JCPSA6 0021-9606 129, 204107 (2008). 10.1063/1.3020336
40. I. A. Mikhailov, S. Tafur, and A. E. Masunov, Phys. Rev. A PLRAAN 1050-2947 77, 012510 (2008). 10.1103/PhysRevA.77.012510 (Pubitemid 351161685)
41. O. V. Gritsenko and E. J. Baerends, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 4640 (2009). 10.1039/b903123e
42. J. Schirmer and A. Dreuw, Phys. Rev. A PLRAAN 1050-2947 75, 022513 (2007). 10.1103/PhysRevA.75.022513 (Pubitemid 46326095)
43. N. T. Maitra, R. van Leeuwen, and K. Burke, Phys. Rev. A PLRAAN 1050-2947 78, 056501 (2008). 10.1103/PhysRevA.78.056501
44. J. Schirmer and A. Dreuw, Phys. Rev. A PLRAAN 1050-2947 78, 056502 (2008). 10.1103/PhysRevA.78.056502
45. A. Heβelmann and A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 102, 233003 (2009). 10.1103/PhysRevLett.102.233003
46. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 74, 601 (2002). 10.1103/RevModPhys.74.601
47. L. Bernasconi, M. Sprik, and J. Hutter, J. Chem. Phys. JCPSA6 0021-9606 119, 12417 (2003). 10.1063/1.1625633
48. L. Bernasconi, M. Sprik, and J. Hutter, Chem. Phys. Lett. CHPLBC 0009-2614 394, 141 (2004). 10.1016/j.cplett.2004.06.121
49. L. Bernasconi, J. Blumberger, M. Sprik, and R. Vuillieumier, J. Chem. Phys. JCPSA6 0021-9606 121, 11885 (2004). 10.1063/1.1818676 (Pubitemid 40044287)
50. P. Lautenschlager, M. Garriga, L. Vina, and M. Cardona, Phys. Rev. B PRBMDO 0163-1829 36, 4821 (1987). 10.1103/PhysRevB.36.4821
51. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. PRLTAO 0031-9007 88, 066404 (2002). 10.1103/PhysRevLett.88.066404
52. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
53. S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 80, 3 (2008). 10.1103/RevModPhys.80.3
54. A. Savin, C. J. Umrigar, and X. Gonze, Chem. Phys. Lett. CHPLBC 0009-2614 288, 391 (1998). 10.1016/S0009-2614(98)00316-9
55. D. P. Chong, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 116, 1760 (2002). 10.1063/1.1430255 (Pubitemid 34159892)
56. S. Chawla and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 108, 4697 (1998). 10.1063/1.476307
57. T. Todorova, A. P. Seitsonen, J. Hutter, I. -F. W. Kuo, and C. J. Mundy, J. Phys. Chem. B JPCBFK 1089-5647 110, 3685 (2006). 10.1021/jp055127v
58. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 112, 1344 (2000). 10.1063/1.480688
59. S. J. A. van Gisbergen, J. M. Pacheco, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 63, 063201 (2001). 10.1103/PhysRevA.63.063201
60. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 116, 9591 (2002). 10.1063/1.1476007 (Pubitemid 34690609)
61. I. Infante and F. Lelj, Chem. Phys. Lett. CHPLBC 0009-2614 367, 308 (2003). 10.1016/S0009-2614(02)01659-7
62. A. Rosa, G. Ricciardi, O. V. Gritsenko, and E. J. Baerends, Principles and Application of Density Functional Theory in Inorganic Chemistry I (Springer-Verlag, Berlin, 2004), pp. 49-115.
63. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Chem. Phys. JCPSA6 0021-9606 121, 6155 (2004). 10.1063/1.1785775
64. J. Neugebauer, E. J. Baerends, E. V. Efremov, F. Ariese, and C. Gooijer, J. Phys. Chem. A JPCAFH 1089-5639 109, 2100 (2005). 10.1021/jp045360d (Pubitemid 40429354)
65. G. C. Yang, W. Guan, L. K. Yan, Z. M. Su, L. Xu, and E. B. Wang, J. Phys. Chem. B JPCBFK 1089-5647 110, 23092 (2006). 10.1021/jp062820p (Pubitemid 46063829)
66. J. G. Guan, F. Wang, T. Ziegler, and H. Cox, J. Chem. Phys. JCPSA6 0021-9606 125, 044314 (2006). 10.1063/1.2217733 (Pubitemid 44179407)
67. C. M. Aikens, J. Phys. Chem. A JPCAFH 1089-5639 112, 19797 (2008).
68. R. Bast, A. Heβelmann, P. Salek, T. Helgaker, and T. Saue, ChemPhysChem CPCHFT 1439-4235 9, 445 (2008). 10.1002/cphc.200700504
69. C. M. Aikens, J. Phys. Chem. A JPCAFH 1089-5639 113, 10811 (2009). 10.1021/jp9051853
70. H. E. Johnson and C. A. Aikens, J. Phys. Chem. A JPCAFH 1089-5639 113, 4445 (2009). 10.1021/jp811075u
71. V. Lemierre, A. Chrostowska, A. Dargelos, and H. Chermette, J. Phys. Chem. A JPCAFH 1089-5639 109, 8348 (2005). 10.1021/jp050254c (Pubitemid 41398178)
72. M. Segala and D. P. Chong, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 171, 18 (2009). 10.1016/j.elspec.2008.12.006
73. J. Autschbach, T. Ziegler, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 116, 6930 (2002). 10.1063/1.1436466 (Pubitemid 34537076)
74. M. Nooijen, Int. J. Quantum Chem. IJQCB2 0020-7608 106, 2489 (2006). 10.1002/qua.21044 (Pubitemid 44342962)
75. C. Trindle and Z. Altun, Theor. Chem. Acc. TCACFW 1432-881X 122, 145 (2009). 10.1007/s00214-008-0494-8
76. J. Autschbach and B. L. Guennic, J. Am. Chem. Soc. JACSAT 0002-7863 125, 13585 (2003). 10.1021/ja0368047 (Pubitemid 37352140)
77. M. J. Allen, T. W. Keal, and D. J. Tozer, Chem. Phys. Lett. CHPLBC 0009-2614 380, 70 (2003). 10.1016/j.cplett.2003.08.101
78. Y. Takahata and D. P. Chong, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 133, 69 (2003). 10.1016/j.elspec.2003.08.001
79. A. Banerjee, A. Chakrabarti, and T. K. Ghanty, J. Chem. Phys. JCPSA6 0021-9606 127, 134103 (2007). 10.1063/1.2774976 (Pubitemid 47531598)
80. T. Chassaing, Ph.D. thesis, Universität Zürich, 2005.
81. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. CPHCBZ 0010-4655 167, 103 (2005). 10.1016/j.cpc.2004.12.014 (Pubitemid 40391124)
82. CPMD V3.9 AND V3.13, Copyright IBM Corp. 1990-2008 and MPI fuer Festkoerperforschung Stuttgart 1997-2001.
83. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. JCPSA6 0021-9606 109, 8218 (1998). 10.1063/1.477483 (Pubitemid 128672179)
84. X. Wu, A. Selloni, and R. Car, Phys. Rev. B PRBMDO 0163-1829 79, 085102 (2009). 10.1103/PhysRevB.79.085102
85. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. CHPLBC 0009-2614 302, 199 (1999). 10.1016/S0009-2614(99)00128-1
86. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Int. J. Quantum Chem. IJQCB2 0020-7608 76, 407 (2000). 10.1002/(SICI)1097-461X(2000)76:3<407: :AID-QUA9>3.0.CO;2-A
87. O. V. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 51, 1944 (1995). 10.1103/PhysRevA.51.1944
88. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Int. J. Quantum Chem. IJQCB2 0020-7608 61, 231 (1997). 10.1002/(SICI)1097-461X(1997)61:2<231: :AID-QUA5>3.0.CO;2-X
89. A. Becke, Phys. Rev. A PLRAAN 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38.3098
90. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 46, 6671 (1992). 10.1103/PhysRevB.46.6671
91. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 54, 16533 (1996). 10.1103/PhysRevB.54.16533
92. M. Levy and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 32, 2010 (1985). 10.1103/PhysRevA.32.2010
93. R. van Leeuwen and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 49, 2421 (1994). 10.1103/PhysRevA.49.2421
94. G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 110, 2810 (1999). 10.1063/1.477923
95. W. Smith and T. Forester, J. Mol. Graphics JMGRDV 0263-7855 14, 136 (1996). 10.1016/S0263-7855(96)00043-4 (Pubitemid 26372493)
96. W. A. Goddard and W. J. Hunt, Chem. Phys. Lett. CHPLBC 0009-2614 24, 464 (1974). 10.1016/0009-2614(74)80157-0
97. V. Garbuio, M. Cascella, and O. Pulci, J. Phys.: Condens. Matter JCOMEL 0953-8984 21, 033101 (2009). 10.1088/0953-8984/21/3/033101
98. D. Prendergast, J. C. Grossman, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 123, 014501 (2005). 10.1063/1.1940612 (Pubitemid 41037063)
99. I. Tavernelli, Phys. Rev. B PRBMDO 0163-1829 73, 094204 (2006). 10.1103/PhysRevB.73.094204 (Pubitemid 43486831)
100. R. Onaka and T. Takahashi, J. Phys. Soc. Jpn. JUPSAU 0031-9015 24, 548 (1968). 10.1143/JPSJ.24.548
101. R. E. Verrall and W. A. Senior, J. Chem. Phys. JCPSA6 0021-9606 50, 2746 (1969). 10.1063/1.1671439
102. J. A. Ghormley and C. J. Hochanadel, J. Phys. Chem. JPCHAX 0022-3654 75, 40 (1971). 10.1021/j100671a007
103. F. Williams, S. P. Varma, and S. Hillenius, J. Chem. Phys. JCPSA6 0021-9606 64, 1549 (1976). 10.1063/1.432377
104. T. Shibaguchi, H. Onuki, and R. Onaka, J. Phys. Soc. Jpn. JUPSAU 0031-9015 42, 152 (1977). 10.1143/JPSJ.42.152
105. T. I. Quickenden and J. A. Irvin, J. Chem. Phys. JCPSA6 0021-9606 72, 4416 (1980). 10.1063/1.439733
106. A. Bernas, C. Ferradini, and J. -P. Jay-Gerin, Chem. Phys. CMPHC2 0301-0104 222, 151 (1997). 10.1016/S0301-0104(97)00213-9 (Pubitemid 127142251)
107. H. Hayashi, N. Watanabe, Y. Udagawa, and C. -C. Kao, J. Chem. Phys. JCPSA6 0021-9606 108, 823 (1998). 10.1063/1.475446
108. D. P. Stevenson, J. Phys. Chem. JPCHAX 0022-3654 69, 2145 (1965). 10.1021/j100891a002
109. R. S. Mulliken, Acc. Chem. Res. ACHRE4 0001-4842 9, 7 (1976). 10.1021/ar50097a002
110. R. S. Mulliken, Chem. Phys. Lett. CHPLBC 0009-2614 46, 197 (1977). 10.1016/0009-2614(77)85243-3
111. P. Han and D. M. Bartels, J. Phys. Chem. JPCHAX 0022-3654 94, 5824 (1990). 10.1021/j100378a041
112. B. D. Bursulaya, J. Jeon, C. -N. Yang, and H. J. Kim, J. Phys. Chem. A JPCAFH 1089-5639 104, 45 (2000). 10.1021/jp992582g
113. S. Klein, E. Kochanski, A. Strich, and A. J. Sadley, Theor. Chim. Acta TCHAAM 0040-5744 94, 75 (1996).
114. V. Garbuio, M. Cascella, L. Reining, R. D. Sole, and O. Pulci, Phys. Rev. Lett. PRLTAO 0031-9007 97, 137402 (2006). 10.1103/PhysRevLett.97.137402 (Pubitemid 44496547)
115. G. D. Kerr, R. N. Hamm, M. W. Williams, R. D. Birkhoff, and L. R. Painter, Phys. Rev. A PLRAAN 1050-2947 5, 2523 (1972). 10.1103/PhysRevA.5.2523
116. L. R. Painter, R. N. Hamm, and E. T. Arakawa, Phys. Rev. Lett. PRLTAO 0031-9007 21, 282 (1968). 10.1103/PhysRevLett.21.282
117. L. R. Painter, R. D. Birkhoff, and E. T. Arakawa, J. Chem. Phys. JCPSA6 0021-9606 51, 243 (1969). 10.1063/1.1671714