A density functional for sparse matter
Journal article, 2009

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.

Author

D. C. Langreth

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

Svetla Chakarova Käck

Chalmers, Applied Physics, Condensed Matter Theory

VR Cooper

Max Dion

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

A Kelkkanen

Jesper Kleis

Chalmers, Applied Physics, Materials and Surface Theory

LZ Kong

S Li

PG Moses

E Murray

Aaron Puzder

Henrik Rydberg

Chalmers, Applied Physics, Materials and Surface Theory

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Timo Thonhauser

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 21 8 084203-

Driving Forces

Sustainable development

Innovation and entrepreneurship

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Transport

Energy

Life Science Engineering (2010-2018)

Materials Science

Roots

Basic sciences

Subject Categories

Condensed Matter Physics

DOI

10.1088/0953-8984/21/8/084203

More information

Created

10/7/2017