Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects

Physical Review Letters

Volumn 100, Issue 10, 2008, Pages

  Brancato, Giuseppe ^a   Rega, Nadia ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; BOUNDARY CONDITIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MONOMERS; SOLVENTS;

OPTICAL ABSORPTION SPECTRA; SELF-INTERACTION ERROR;

LIGHT ABSORPTION;

EID: 40849102656     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.107401     Document Type: Article

References (33)

1. Ph. Wernet, Science 304, 995 (2004). SCIEAS 0036-8075 10.1126/science.1096205
2. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); PHRVAO 0031-899X 10.1103/PhysRev.136.B864
3. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
4. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). RMPHAT 0034-6861 10.1103/RevModPhys.64.1045
5. V. Garbuio, M. Cascella, L. Reining, R.D. Sole, and O. Pulci, Phys. Rev. Lett. 97, 137402 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.137402
6. B. Hètenyi, F.D. Anelis, P. Giannozzi, and R. Car, J. Chem. Phys. 120, 8632 (2004). JCPSA6 0021-9606 10.1063/1.1703526
7. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984); PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
8. M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, J. Chem. Phys. 108, 4439 (1998). JCPSA6 0021-9606 10.1063/1.475855
9. O.A. Vydrov, J. Heyd, A.V. Krukau, and G.E. Scuseria, J. Chem. Phys. 125, 074106 (2006). JCPSA6 0021-9606 10.1063/1.2244560
10. A.D. Becke, Phys. Rev. A 38, 3098 (1988). PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
11. H. Iikura, J. Chem. Phys. 115, 3540 (2001). JCPSA6 0021-9606 10.1063/1.1383587
12. G. Brancato, A. Di Nola, V. Barone, and A. Amadei, J. Chem. Phys. 122, 154109 (2005); JCPSA6 0021-9606 10.1063/1.1877172
13. G. Brancato, N. Rega, and V. Barone, J. Chem. Phys. 124, 214505 (2006). JCPSA6 0021-9606 10.1063/1.2202356
14. P.N. Butcher and D. Cotter, The Elements of Nonlinear Optics (Cambridge University Press, Cambridge, 1990).
15. G. Scalmani, J. Chem. Phys. 124, 094107 (2006). JCPSA6 0021-9606 10.1063/1.2173258
16. A. Bernas, C. Ferradini and J.P. Jay-Gerin, Chem. Phys. 222, 151 (1997); CMPHC2 0301-0104 10.1016/S0301-0104(97)00213-9
17. P.H. Hahn, Phys. Rev. Lett. 94, 037404 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.037404
18. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987). JPCHAX 0022-3654 10.1021/j100308a038
19. V. Barone and M. Cossi, J. Phys. Chem. A 102, 1995 (1998); JPCAFH 1089-5639 10.1021/jp9716997
20. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. JCCHDD 0192-8651 24, 669 (2003). 10.1002/jcc.10189
21. G.J. Martyna, M.L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992). JCPSA6 0021-9606 10.1063/1.463940
22. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
23. LCPBE-TPSS is based on the PBE exchange and TPSS [J. Tao, Phys. Rev. Lett. 91, 146401 (2003)] correlation functionals. At long range the exchange potential was corrected following Ref. We used μ=0.43. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401
24. Y. Zhao, N.E. Schultz, and D.G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006). 1549-9618 10.1021/ct0502763
25. V. Barone, P. Cimino, and E. Stendardo, J. Chem. Theory Comput. 1549-9618 (to be published).
26. The dielectric susceptibility χ(w) has been obtained from the molecular polarizability α(w) using the Onsager approximation [see F.N.H. Robinson, Macroscopic Electromagnetism (Pergamon Press, Oxford, 1973)].
27. JERSEY is a multipurpose classical molecular simulation program written by G. Brancato.
28. M.J. Frisch, Gaussian Development Version, Release G.01 (Gaussian Inc., Wallington, NJ, 2007).
29. A. Chutjian, R.I. Hall, and S. Trajmar, J. Chem. Phys. 63, 892 (1975); JCPSA6 0021-9606 10.1063/1.431370
30. S. Myneni, J. Phys. Condens. Matter 14, L213 (2002). JCOMEL 0953-8984 10.1088/0953-8984/14/8/106
31. A.E. Reed and F. Weinhold, J. Chem. Phys. 78, 4066 (1983). JCPSA6 0021-9606 10.1063/1.445134
32. M. Stener, G. Fronzoni, and M. de Simone, Chem. Phys. Lett. 373, 115 (2003). CHPLBC 0009-2614 10.1016/S0009-2614(03)00543-8
33. G.D. Kerr, Phys. Rev. A 5, 2523 (1972). PLRAAN 1050-2947 10.1103/PhysRevA.5.2523