Ab initio quantum chemistry using the density matrix renormalization group

Journal of Chemical Physics

Volumn 110, Issue 9, 1999, Pages 4127-4130

  White, Steven R ^a   Martin, Richard L ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000107179     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478295     Document Type: Article

References (11)

1. S. R. White, Phys. Rev. Lett. 69, 2863 (1992); Phys. Rev. B 48, 10345 (1993).
2. S. R. White, Phys. Rev. Lett. 69, 2863 (1992); Phys. Rev. B 48, 10345 (1993).
3. 3L. The error in the energy of the ground state is believed to vary as exp(-αm) for systems with a gap to excited states. Since any finite system has gaps, we expect to get exponential convergence asymptotically for any finite system. However, the convergence using the infinite system DMRG method in a gapless system is generally not exponential, although it is usually still rather rapid.
4. G. Fano, F. Ortolani, and L. Ziosi, preprint, cond-mat/9803071.
5. Another difference is that this Hamiltonian is not at all one dimensional, which decreases the accuracy of DMRG. However, the correlations within an atom or small molecule are quite different from in a model system: For example, the Hartree-Fock configuration is a much larger component of the ground state in a molecule. In fact, numerical renormalization group methods were originally developed to deal with a wide range of energy scales, as found in molecular species.
6. Here, for simplicity, the two sites between the two blocks in the standard superblock configuration are assumed to be parts of their neighboring blocks.
7. T. Xiang, Phys. Rev. B 53, 10445 (1996).
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10. C. Zhang, E. Jeckelmann, and S. R. White, Phys. Rev. Lett. 80, 2661 (1998), and references therein.
11. F. W. Bobrowicz and W. A. Goddard III, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).