Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 17, 2003, Pages

  Pasquarello, Alfredo ^a,b   Resta, Raffaele ^c,d  

^a EPFL   (Switzerland)

^b INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^d UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DENSITY; ELECTRIC FIELD; ELECTRON TRANSPORT; FORCE; MEASUREMENT; MOLECULAR DYNAMICS; POLYMERIZATION; QUANTITATIVE ANALYSIS;

EID: 0346249890     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.174302     Document Type: Article

References (53)

1. C.J.F. Böttcher, O.C. van Belle, P. Bordewijk, and A. Rip, Theory of Electric Polarization (Elsevier, Amsterdam, 1978).
2. P. Madden and D. Kivelson, Adv. Cryog. Eng. 56, 467 (1984).
3. S.L. Carnie and G.N. Patey, Mol. Phys. 47, 1129 (1982).
4. K. Watanabe and M.L. Klein, Chem. Phys. 131, 157 (1989).
5. M. Sprik, J. Chem. Phys. 95, 6762 (1991).
6. P.H. Hünenberger and W.F. van Gunsteren, J. Chem. Phys. 108, 6117 (1998).
7. B. Guillot, J. Chem. Phys. 95, 1543 (1991).
8. M. Souaille and J.C. Smith, Mol. Phys. 87, 1333 (1996).
9. P.L. Silvestrelli, M. Bernasconi, and M. Parrinello, Chem. Phys. Lett. 277, 478 (1997).
10. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993).
11. J.K. Gregory, D.C. Clary, K. Liu, M.G. Brown, and R.J. Saykally, Science 275, 814 (1997);
12. B.D. Bursulay, J. Jeon, D.A. Zichi, and H.J. Kim, J. Chem. Phys. 108, 3286 (1998);
13. J. Chem. Phys. M.G. Martin, B. Chen, and J.I. Siepmann, 108, 3383 (1998);
14. J. Chem. Phys. A.V. Gubskaya and P.G. Kusalik, 117, 5290 (2002).
15. L. Delle Site, A. Alavi, and R.M. Lynden-Bell, Mol. Phys. 96, 1683 (1999).
16. P.L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999).
17. S.A. Clough, Y. Beers, G.P. Klein, and L.S. Rothman, J. Chem. Phys. 59, 2254 (1973).
18. Y.S. Badyal, M.-L. Saboungi, D.L. Price, S.D. Shastri, D.R. Haeffner, and A.K. Soper, J. Chem. Phys. 112, 9206 (2000).
19. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).
20. A.A. Maradudin, E.W. Montroll, G.H. Weiss, and I.P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, 2nd ed., Solid State Physics, Suppl. 3 (Academic, New York, 1971).
21. R. Pick, M.H. Cohen, and R.M. Martin, Phys. Rev. B 1, 910 (1970).
22. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998).
23. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
24. M. Posternak, R. Resta, and A. Baldereschi, Phys. Rev. B 50, 8911 (1994);
25. R. Resta, Ferroelectrics 194, 1 (1997);
26. R. Resta, J. Phys. Chem. Solids 61, 153 (1999).
27. A. Pasquarello and R. Car, Phys. Rev. Lett. 79, 1766 (1997).
28. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
29. X. Gonze, J.-C. Charlier, D.C. Allan, and M.P. Teter, Phys. Rev. B 50, 13035 (1994).
30. W. Zhong, D. Vanderbilt, and K. Rabe, Phys. Rev. Lett. 73, 1861 (1994);
31. W. Zhong D. Vanderbilt K. Rabe Phys. Rev. B 52, 6301 (1995).
32. Ph. Ghosez, X. Gonze, and J.-P. Michenaud, Europhys. Lett. 33, 713 (1996).
33. A. Pasquarello et al., Phys. Rev. Lett. 69, 1982 (1992);
34. K. Laasonen et al., Phys. Rev. B 47, 10142 (1993).
35. R.D. Amos, in Ab-Initio Methods in Quantum Chemistry-I, edited by K.P. Lawley (Wiley, New York, 1987), p. 99.
36. P. Brüesh, in Phonons: Theory and Experiments, edited by P. Fulde (Springer-Verlag, Berlin, 1986), Vol. 2, Chap. 2.
37. C.J.F. Böttcher, O.C. ven Belle, P. Bordewijk, and A. Rip, Theory of Electronic Polarization (Ref. 1), Chap. 4.
38. M. Cardona, in Light Scattering in Solids II, edited by M. Cardona and G. Güntherodt (Springer, New York, 1982), p. 58.
39. A.D. Becke, Phys. Rev. A 38, 3098 (1988);
40. C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
41. A. Pasquarello, I. Petri, P.S. Salmon, O. Parisel, R. Car, E. Tóth, D.H. Powell, H.E. Fischer, L. Helm, and A.E. Merbach, Science 291, 856 (2001).
42. W.S. Benedict, N. Gailer, and E.K. Pyler, J. Chem. Phys. 24, 1139 (1956).
43. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
44. R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993);
45. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
46. R. Resta, J. Phys.: Condens. Matter 12, R107 (2000).
47. G.-M. Rignanese, F. Detraux, X. Gonze, A. Bongiorno, and A. Pasquarello, Phys. Rev. Lett. 89, 117601 (2002).
48. A. Ruini, S. Baroni, and R. Resta, Phys. Rev. B 57, 5742 (1998).
49. M.N. Afsar and J.B. Hasted, J. Opt. Soc. Am. 67, 1316 (1977).
50. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997);
51. P.L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun. 107, 7 (1998).
52. H.A. Stern and B.J. Berne, J. Chem. Phys. 115, 7622 (2001).
53. D. Marx, M.E. Tuckerman, and M. Parrinello, J. Phys.: Condens. Matter 12, A153 (2000).