Computer Simulation Studies in Condensed-Matter Physics XII: by D. P. Landau, S. P. Lewis, H.-B. Schüttler

By D. P. Landau, S. P. Lewis, H.-B. Schüttler

This quantity is a standing record in keeping with the displays and discussions that happened through the twelfth Annual Workshop on desktop Simulation stories in Condensed subject Physics on the heart for Simulation Physics on the college of Georgia in March 1999. It offers a large evaluate of the newest advancements within the box, spanning a variety of topical components in simulational condensed topic physics. those parts comprise fresh advancements in simulations of classical statistical mechanics types, digital constitution calculations, quantum Monte Carlo simulations and simulations of polymers. New actual effects and novel simulation and information research tools are presented.

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Extra info for Computer Simulation Studies in Condensed-Matter Physics XII: Proceedings of the Twelfth Workshop, Athens, GA, USA, March 8–12, 1999

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In Fig. 5, we increase the lattice size to 16 x 16. 85 (Nl = Nt = 109), we show the CPMC results for U = 2 and 4. We see that the same trend as in Fig. 4 persists for Pd(l). As the interaction strength is increased to 4, the long-range correlations vanish. Although the error bars (1 standard deviation throughout the paper) are large, they are (almost) good enough to show the irregular oscillations of Pd(l) around zero. We also note that the behavior of Pd(l) in Fig. , Pd(l) increases as U is increased.

To demonstrate how well this works, Fig. 1 shows the comparison of the ab initio tl u band structure with the band structure obtained from the tight-binding Hamiltonian with only tl u orbitals. A realistic description of the electrons in the tl u band also has to include the correlation effects which come from the Coulomb repulsion of electrons in tl u orbitals on the same molecule. nO"cjn,O" + UL i L ninO"nin'O"" (3) (nO")«n'O"') The on-site Coulomb interaction U can be calculated within density functional theory [10].

F. , van Bemmel, H. J. , van Leeuwen, J. M. , van Saarloos, W. and Ceperley, D. M. (1995) Proof for an upper bound in fixed-node Monte Carlo for lattice Fermions, Phys. Rev. , Sorella, S. (1998) Numerical study of the twodimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers, Phys. Rev. B. (1998) Phase separation in the 2D Hubbard model: a fixed-node quantum Monte Carlo study, Phys. Rev. B 58, R14685 Quantum Simulations of Strongly Correlated Electron Systems S.

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