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  Systematic construction of density functionals based on matrix product state computations

Lubasch, M., Fuks, J. I., Appel, H., Rubio, A., Cirac, J. I., & Bañuls, M.-C. (2016). Systematic construction of density functionals based on matrix product state computations. New Journal of Physics, 18(8): 083039. doi:10.1088/1367-2630/18/8/083039.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-3027-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-3028-9
Genre: Journal Article

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njp_18_8_083039.pdf (Publisher version), 945KB
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2016
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© M. Lubasch et al.

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http://arxiv.org/abs/1603.06565 (Preprint)
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 Creators:
Lubasch, Michael1, 2, Author              
Fuks, Johanna I.3, Author
Appel, Heiko4, 5, Author              
Rubio, Angel4, 5, Author              
Cirac, J. Ignacio1, Author              
Bañuls, Mari-Carmen1, Author              
Affiliations:
1Theory, Max Planck Institute of Quantum Optics, Max Planck Society, ou_1445571              
2Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU, UK, ou_persistent22              
3Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, NY 10065, USA, ou_persistent22              
4Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: matrix product states; density functional theory; exchange-correlation energy; local density approximation; PACS numbers: 31.15.E-, 31.15.X-, 71.15.Mb, 05.10.Cc
 Abstract: We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities. We investigate our procedure in the context of strongly correlated fermions on a one-dimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different from the training densities.

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Language(s): eng - English
 Dates: 2016-06-262016-03-212016-08-042016-08-19
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/1367-2630/18/8/083039
arXiv: 1603.06565
 Degree: -

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Title: New Journal of Physics
  Abbreviation : New J. Phys.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 18 (8) Sequence Number: 083039 Start / End Page: - Identifier: ISSN: 1367-2630
CoNE: /journals/resource/954926913666