An introduction to Ab-initio molecular dynamics schemes

Molecular Simulation

Volumn 20, Issue 1-2, 1997, Pages 63-77

  Sandre E ^a   Pasturel, A ^b  

^a LABORATOIRE DE CRISTALLOGRAPHIE   (France)

^b CNRS   (France)

Author keywords

Ab initio molecule dynamics; Conjugate gradients

Indexed keywords

EID: 1842779929     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029708024168     Document Type: Article

References (33)

1. Bersuker, I. B. and Polinger, V. Z. (1984). In Modern Problems in Condensed Matter Sciences, 7, edited by Agranovich, V. M. and Maradudin, A. A., p 24, North-Holland, Amsterdam.
2. Ashcroft, N. W. and Mermin, N. D. (1976). Solid State Physics, Saunders College Publishers, New York, p. 332.
3. Hohenberg, P. and Kohn, W. (1964). "Inhomogeneous electron gas", Phys. Rev. B, 864, 136.
4. Kohn, W. and Sham, L. J. (1965). "Self consistent equation including exchange and correlation effects", Phys. Rev., 140, 1133A.
5. See for instance, Fahy, S., Wang, X. W. and Louie, S. G. (1988). "Variational Quantum Monte Carlo Non local Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond", Phys. Rev. Lett., 61, 1631.
6. See for instance, Langreth, D. C. and Mehl, M. J. (1983). "Beyond the local density approximation in calculations of ground state electronic properties", Phys. Rev. B, 28, 1809.
7. For a review, Jones, R. O. and Gunnarsson, O. (1989). "The density functional formalism, its application and its prospects", Rev. Mod. Phys., 61, 689.
8. Kleinman, L. and Bylander, D. M. (1982). "Efficacious Form for Model Pseudopotentials", Phys. Rev. Lett., 48, 1425.
9. Hamman, D. R., Schluter, M. and Chiang, C. (1979). "Norm conserving pseudopotentials", Phys. Rev. Lett., 43, 1494.
10. Vanderbilt, D. (1990). "Soft self consistent pseudopotential in a generalized eigenvalue problem", Phys. Rev. B, 41, 7892; Bloechl, P. E. (1990). "Generalized separable potential for electronic calculations", Phys. Rev. B, 41, 5414.
11. Vanderbilt, D. (1990). "Soft self consistent pseudopotential in a generalized eigenvalue problem", Phys. Rev. B, 41, 7892; Bloechl, P. E. (1990). "Generalized separable potential for electronic calculations", Phys. Rev. B, 41, 5414.
12. Singh, D. J. (1994). Planewave, Pseudopotentials and the LAPW Method, Kluwer Academic Publishers, Boston, Mass.
13. Ashcroft, N. W. and Mermin, N. D. (1976). Solid State Physics, Saunders College Publishers, New York, p. 133.
14. Ihm, J., Zunger, A. and Cohen, M. L. (1979). "Momentum space formalism for the total energy of solids", J. Phys. C: Solid State Phys., 12, 4409.
15. Car, R. and Parrinello, M. (1985). "Unified approach for molecular dynamics and density-functional theory", Phys. Rev. Lett., 55, 2471.
16. Teter, M. P., Payne, M. C. and Allan, D. C. (1989). "Solution of Schrödinger's equation for large systems", Phys. Rev. B, 40(12) 255.
17. Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. and Joannopoulos, J. D. (1992). "Iterative minimization techniques for ab initio total energy calculation: molecular dynamics and conjugate gradients", Rev. Mod. Phys., 64, 1045.
18. Press, W. H., Teukolsky, S.A., Vetterling, W. T. and Flannery, B. P. (1994). Numerical Recipes in Fortran, p. 413, Cambridge University Press, Cambridge, UK.
19. Gill, P. E., Murray, W. and Wright, M. H. (1981). In Practical optimization, Academic, London.
20. Hellmann, H. (1939). Einfuhrung in die Quantumchemie, Deuticke, Leipzig, 1937; Feynman, R. P. Phys. Rev., 56, 340.
21. Hellmann, H. (1939). Einfuhrung in die Quantumchemie, Deuticke, Leipzig, 1937; Feynman, R. P. Phys. Rev., 56, 340.
22. Frenkel, D. and Smit, B. (1996). Understanding Molecular Simulation, Academic Press, London.
23. Hybertsen, M. S. and Louie, S. G. (1985). "First Principles Theory of quasiparticles: calculations of band gap in semiconductors and insulators, Phys. Rev. Lett., 55, 1418.
24. 2/Si (111)-(2 × 1)", Phys. Rev. Lett., 71, 1276.
25. Grumbach, M. P., Hohl, D., Martin, R. M. and Car, R. (1994). "Ab initio molecular dynamics with a finite temperature functional", J. Phys. Condens., Matter, 1, 1999.
26. King-Smith R. D. and Vanderbilt, D. (1994). "First-principles investigation of ferroelectricity in perovskite compounds", Phys. Rev. B, 49, 5828.
27. Holender, J. M., Gillan, M. J., Payne, M. C. and Simpson, A. D. (1995). "Static, Dynamic and electronic properties of liquid gallium studied by first-principles simulation", Phys. Rev. B, 52, 967; Stich, I., Parrinello, M. and Holender, J. M. (1996). "Dynamics, Spin Fluctuations, and Bonding in Liquid Silicon", Phys. Rev. Lett., 76, 2077.
28. Holender, J. M., Gillan, M. J., Payne, M. C. and Simpson, A. D. (1995). "Static, Dynamic and electronic properties of liquid gallium studied by first-principles simulation", Phys. Rev. B, 52, 967; Stich, I., Parrinello, M. and Holender, J. M. (1996). "Dynamics, Spin Fluctuations, and Bonding in Liquid Silicon", Phys. Rev. Lett., 76, 2077.
29. Bloechl, P. E., Smargiassi, E., Car, R., Laks, D. B., Andreoni, W. and Pantelides, S. T. (1996). "First principles calculations of self-diffusion constants in silicon", Phys. Rev. Lett., 70, 2435; Liu, A. Y., Singh, D. J. and Krakauer, H. (1994). Linearized Augmented Plane Wave with Car and Parrinello Scaling", Phys. Rev. B, 49, 17424.
30. Bloechl, P. E., Smargiassi, E., Car, R., Laks, D. B., Andreoni, W. and Pantelides, S. T. (1996). "First principles calculations of self-diffusion constants in silicon", Phys. Rev. Lett., 70, 2435; Liu, A. Y., Singh, D. J. and Krakauer, H. (1994). Linearized Augmented Plane Wave with Car and Parrinello Scaling", Phys. Rev. B, 49, 17424.
31. Delsole, R., Reining, L. and Godby, R. W. (1994). "GWT approximation for electron self-energies in semiconductors and insulators", Phys. Rev. B, 49, 8024.
32. Kresse, G., Ph. D. Thesis, (1998). Wien October; Kresse, G. and Furthmu"ller, J. (1996). "Efficient iterative schemes for a3 initio total-energy calculations using a plane-wave basis set", Phys. Rev. B, 54, 11169.
33. Kresse, G., Ph. D. Thesis, (1998). Wien October; Kresse, G. and Furthmu"ller, J. (1996). "Efficient iterative schemes for a3 initio total-energy calculations using a plane-wave basis set", Phys. Rev. B, 54, 11169.