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  Kinetic-Energy Density-Functional Theory on a Lattice

Theophilou, I., Buchholz, F., Eich, F. G., Ruggenthaler, M., & Rubio, A. (2018). Kinetic-Energy Density-Functional Theory on a Lattice. Journal of Chemical Theory and Computation, 14(8), 4072-4087. doi:10.1021/acs.jctc.8b00292.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B27B-C Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A4BC-0
Genre: Journal Article

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https://arxiv.org/abs/1803.10823 (Preprint)
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https://dx.doi.org/10.1021/acs.jctc.8b00292 (Publisher version)
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 Creators:
Theophilou, I.1, 2, Author              
Buchholz, F.1, 2, Author              
Eich, F. G.1, 2, Author              
Ruggenthaler, M.1, 2, Author              
Rubio, A.1, 2, 3, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              
3Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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 Abstract: We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple approximation strategies lead to very accurate results. Here we promote the kinetic-energy density to a fundamental variable along side the density and show for specific cases (analytically and numerically) that there is a one-to-one correspondence between the external pair of on-site potential and site-dependent hopping and the internal pair of density and kinetic-energy density. Based on this mapping we establish two unknown effective fields, the mean-field exchange-correlation potential and the mean-field exchange-correlation hopping, that force the keKS system to generate the same kinetic-energy density and density as the fully interacting one. We show, by a decomposition based on the equations of motions for the density and the kinetic-energy density, that we can construct simple orbital-dependent functionals that outperform the corresponding exact-exchange Kohn-Sham (KS) approximation of standard density-functional theory. We do so by considering the exact KS and keKS systems and compare the unknown correlation contributions as well as by comparing self-consistent calculations based on the mean-field exchange for the keKS and the exact-exchange for the KS system, respectively.

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Language(s): eng - English
 Dates: 2018-03-282018-03-282018-08
 Publication Status: Published in print
 Pages: 16
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1803.10823
DOI: 10.1021/acs.jctc.8b00292
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Project name : Financial support from the European Research Council (ERC-2015-AdG-694097), by the European Unions H2020 program under GA no. 676580 (NOMAD), is acknowledged. F.G.E. has received funding from the European Unions Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under the Marie Skłodowska-Curie Grant agreement no. 701796.
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 14 (8) Sequence Number: - Start / End Page: 4072 - 4087 Identifier: Other: 1549-9618
CoNE: /journals/resource/111088195283832