Correlated Wavefunction Quantum Monte-Carlo Approach to Solids
A method for calculating the electronic and structural properties of solids using correlated wavefunctions together with quantum Monte Carlo techniques is described. The approach retains the exact Coulomb interaction between the electrons and employs a many-electron wavefunction of the Jastrow-Slater form. Several examples are given to illustrate the utility of the method. Topics discussed include the cohesive properties of bulk semiconductors, the magnetic-field-induced Wigner crystal in two dimensions, and the magnetic structure of bcc hydrogen. Landau level mixing is shown to be important in determining the transition between the fractional quantum Hall liquid and the Wigner crystal. Information on electron correlations such as the pair correlation functions which are not accessible to one-electron theories is also obtained.
KeywordsCrystallization Graphite GaAs Lime Expense
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- 9.X. J. Zhu and S. G. Louie, to be published.Google Scholar
- 10.There is a large scatter in the experimentally measured cohesive energy of Si. See, for example, Ref. 1 and references therein.Google Scholar
- 12.Landolt-Bornstein: Numerical Data and Functional Relationships in Science and Technology, ed. O. Madelung (Springer-Verlag, New York, 1982), Vol. 17.Google Scholar
- 13.M. S. Hybertsen and S. G. Louie, Phys. Rev. B 32, 7005 (1985); S. Horsch, P. Horscn, and P. Fulde, ibid. 1870 (1984);Google Scholar
- 14.The Quantum Hall Effect, eds. R. E. Prange and S. M. Girvin (Springer-Verlag, New York, 1990), 2nd ed.Google Scholar
- 19.See, for example, J. Callaway, Quantum Theory of the Solid State (Academic Press, New York, 1974).Google Scholar
- 21.R. Price, P. M. Platzman, and S. He, to be published.Google Scholar
- 22.J. Zhu, X. W. Wang, and S. G. Louie, to be published.Google Scholar