Advances in Chemical Physics, New Methods in Computational - download pdf or read online

By I. Prigogine, Stuart A. Rice

ISBN-10: 0471143219

ISBN-13: 9780471143215

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Additional info for Advances in Chemical Physics, New Methods in Computational Quantum Mechanics (Volume 93)

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Since the bounds converge to the exact energies one has a systematic way of getting more-and-more-precise energy differences by increasing t. The statistical error will also increase because of the “sign problem,” so in practice one may not be able to converge. The states are kept orthogonal, just as they are with the usual HF method. B e r m et al. [65] used this method to calculate some excited states of molecular vibrations. Kwon et al. [66] used it to determine the Fermi liquid parameters in the electron gas.

A concise account of this method together with application to the Anderson model can be found in Ref. 6. However, there are certainly cases where even maximum entropy fails, and all approaches based on imaginary-time simulation followed by analytic continuation are plagued by the problem of ground-state dominance: The low-temperature equilibrium properties of the system are dominated by the ground state, whereas the dynamics requires information about low-lying excitations. Furthermore, if one is directly interested in real-time information instead of spectral functions, it is generally much more reliable to start out directly with real-time QMC.

Chiang, Pkys. Rev. Lett. 43, 1494 (1979). 40. W. E . Pickett, Comput. Pkys. Rep. 9, 115 (1989): M. Krauss and W. J. Stevens. Ann. Rev. Pkys. Ckem. 35, 357 (1984). 41. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J . Ckem. Pkys. 86, 866 (1987). 42. E. L. Shirley, L. Mitas, and R. M. Martin, Pkys. Rev. B 44,3395 (1991). 43. P. Acioli and D. M. Ceperley, J . Ckem. Pkys. 100, 8169 (1994). 44. P. A. Christiansen, J . Pkys. Ckem. 94, 7865 (1990). 45. H. J. Flad, A . Savin, M. Schultheiss, A . Nicklass, and H.

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Advances in Chemical Physics, New Methods in Computational Quantum Mechanics (Volume 93) by I. Prigogine, Stuart A. Rice


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