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Canonical purification of the density matrix in electronic-structure theory
Abstract
Two methods are suggested for performing ground-state electronic-structure calculations within the independent-electron approximation. Both methods involve the purification of a specified initial density matrix, which can be done either canonically (at a fixed electron count ${N}_{e})$ or grand canonically (at a fixed chemical potential \ensuremath{\mu}). Linear system-size scaling is achieved either way, as we illustrate in example tight-binding calculations on carbon nanotubes.
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Cited by
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 608
Density Matrix Renormalization Group with Tensor Processing Units
Ganahl, M., Beall, J., Hauru, M., Lewis, A. G. M., Wojno, T., Yoo, J. H., Zou, Y., & Vidal, G. (2023) · PRX Quantum · doi:10.1103/prxquantum.4.010317 · Cited by 37
Birgin, E. G., Martı́nez, J. M., Martı́nez, L., & Rocha, G. B. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct3009683 · Cited by 13
Metadata
- Authors
- Palser, A. H. R., & Manolopoulos, D. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-11-15
- Volume
- 58
- Issue
- 19
- Pages
- 12704-12711
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2087609676
- Cited by
- 179
- References
- 0
- FWCI
- 2.21
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Canonical purification of the density matrix in electronic-structure theory. https://app.cochat.ai/papers/10.1103/physrevb.58.12704
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- Palser, A. H. R., & Manolopoulos, D. E. (1998). Canonical purification of the density matrix in electronic-structure theory. Physical Review B. https://doi.org/10.1103/physrevb.58.12704
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