A density functional for sparse matter

D.C. Langreth, Bengt Lundqvist, S.D. Chakarova-Kack, V.R. Cooper, M. Dion, P. Hyldgaard, Kari André Kelkkanen, Jesper Kleis, L.Z. Kong, S. Li, Poul Georg Moses, E. Murray, A. Puzder, H. Rydberg, E. Schroder, T. Thonhauser

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Abstract

Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where useful extensions to sparse matter are available. In particular, a functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401; Thonhauser et al 2007 Phys. Rev. B 76 125112), has been proposed for the nonlocal correlations between electrons and applied to various relevant molecules and materials, including to those layered systems like graphite, boron nitride and molybdenum sulfide, to dimers of benzene, polycyclic aromatic hydrocarbons (PAHs), doped benzene, cytosine and DNA base pairs, to nonbonding forces in molecules, to adsorbed molecules, like benzene, naphthalene, phenol and adenine on graphite, alumina and metals, to polymer and carbon nanotube (CNT) crystals, and hydrogen storage in graphite and metal-organic frameworks (MOFs), and to the structure of DNA and of DNA with intercalators. Comparison with results from wavefunction calculations for the smaller systems and with experimental data for the extended ones show the vdW-DF path to be promising. This could have great ramifications.
Original languageEnglish
JournalJournal of Physics: Condensed Matter
Volume21
Issue number8
ISSN0953-8984
DOIs
Publication statusPublished - 2009

Cite this

Langreth, D. C., Lundqvist, B., Chakarova-Kack, S. D., Cooper, V. R., Dion, M., Hyldgaard, P., Kelkkanen, K. A., Kleis, J., Kong, L. Z., Li, S., Moses, P. G., Murray, E., Puzder, A., Rydberg, H., Schroder, E., & Thonhauser, T. (2009). A density functional for sparse matter. Journal of Physics: Condensed Matter, 21(8). https://doi.org/10.1088/0953-8984/21/8/084203