Water molecule by the self-consistent atomic deformation method

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 24, 2003, Pages

  Ossowski, M M ^a   Boyer, L L ^a   Mehl, M J ^a   Pederson, M R ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

ARTICLE; ATOM; ATOMIC DEFORMATION METHOD; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ENERGY; MATHEMATICAL ANALYSIS; METHODOLOGY; NORMAL DISTRIBUTION;

EID: 1042276651     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.245107     Document Type: Article

References (37)

1. L.L. Boyer, H.T. Stokes, and M.J. Mehl, Phys. Rev. Lett. 84, 709 (2000).
2. L.L. Boyer, M.J. Mehl, and H.T. Stokes, Phys. Rev. B 66, 092106 (2002).
3. W.N. Mei, L.L. Boyer, M.J. Mehl, M.M. Ossowski, and H.T. Stokes, Phys. Rev. B 61, 11425 (2000).
4. L.L. Boyer, H.T. Stokes, and M.J. Mehl, Ferroelectrics 194, 173 (1997).
5. L.L. Boyer, H.T. Stokes, and M.J. Mehl, in First Principles Calculations for Ferroelectrics, edited by R.E. Cohen, AIP Conf. Proc. No. 436 (AIP, New York, 1998), p. 227.
6. H.T. Stokes, C. Sadate, D.M. Hatch, L.L. Boyer, and M.J. Mehl, Phys. Rev. B 65, 064105 (2002).
7. M.M. Ossowski, L.L. Boyer, and M.J. Mehl, Phys. Rev. B 66, 224302 (2002).
8. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
9. L. Hedin and B.I. Lundqvist, J. Phys. C 4, 2064 (1971).
10. M.J. Mehl, H.T. Stokes, and L.L. Boyer, J. Phys. Chem. Solids 57, 1405 (1996).
11. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
12. L.L. Boyer, H.T. Stokes, M.J. Mehl, and M.M. Ossowski (unpublished).
13. G.C. Fletcher, The Electron Band Theory of Solids (North-Holland/American Elsevier, New York, 1971).
14. D.C. Patton, D.V. Porezag, and M.R. Pederson, Phys. Rev. B 55, 7454 (1997).
15. n.)
16. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974).
17. A.D. McLean and R.S. McLean, At. Data Nucl. Data Tables 26, 197 (1981).
18. J.F. Janak, Phys. Rev. B 18, 7165 (1978).
19. M.R. Pederson and K.A. Jackson, Phys. Rev. B 41, 7453 (1990).
20. K.A. Jackson and M.R. Pederson, Phys. Rev. B 42, 3276 (1990).
21. D.V. Porezag and M.R. Pederson, Phys. Rev. A 60, 2840 (1999).
22. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
23. J.P. Perdew and A. Zunger, Phys. Rev. Lett. 23, 5048 (1981).
24. M.R. Pederson and C.C. Lin, J. Chem. Phys. 80, 1972 (1984).
25. J.P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by V. Van Doren et al. (American Institute of Physics, New York, 2001).
26. A.D. Becke, J. Chem. Phys. 107, 8554 (1997).
27. J. Jaramillo, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003).
28. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
29. W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002), and references therein.
30. S. Kummel and J. Perdew, Phys. Rev. Lett. 90, 043004 (2003).
31. S. Kummel and J. Perdew, Mol. Phys. 101, 1363 (2003).
32. H.T. Stokes, D.M. Hatch, and J.D. Wells, Phys. Rev. B 43, 11010 (1991).
33. S. C. Miller and W. F. Love, Tables of Irreducible Representations of Space Groups and Co-Representations of Magnetic Space Groups (Pruett, Boulder, 1967).
34. A.A. Quong, M.R. Pederson, and J.L. Feldman, Solid State Commun. 87, 535 (1993).
35. D.V. Porezag and M.R. Pederson, Phys. Rev. B 54, 7830 (1996).
36. M.R. Pederson, A.A. Quong, J.Q. Broughton, and J.L. Feldman, Comput. Mater. Sci. 2, 536 (1994).
37. The code is available at http://128.187.202.55/∼stokesh/isotropy.html