dc.contributor.author | Tao, Jianmin | eng |
dc.contributor.author | Vignale, Giovanni, 1957- | eng |
dc.contributor.author | Tokatly, I. V. | eng |
dc.date.issued | 2008 | eng |
dc.description | URL:http://link.aps.org/doi/10.1103/PhysRevLett.100.206405
DOI:10.1103/PhysRevLett.100.206405 | eng |
dc.description.abstract | We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs, and lone electron pairs, may be described in terms of quantum stress focusing, i.e., the spontaneous formation of high-pressure regions in an electron gas. This description subsumes previous mathematical constructions, such as the Laplacian of the density and the electron localization function, and provides a new tool for visualizing chemical structure. We also show that the full stress tensor, defined as the derivative of the energy with respect to a local deformation, can be easily calculated from density functional theory. | eng |
dc.description.sponsorship | This work was supported by DOE under Grant No. DE-FG02-05ER46203, and by DOE under Contract No. DE-AC52-06NA25396 and Grant No. LDRD-PRD X9KU at LANL (J. T). | eng |
dc.identifier.citation | Phys. Rev. Lett. 100, 206405 (2008) [4 pages] | eng |
dc.identifier.issn | 0031-9007 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7686 | eng |
dc.language | English | eng |
dc.publisher | American Physical Society | eng |
dc.relation.ispartofcollection | University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications | eng |
dc.subject | density functional theory | eng |
dc.subject | local density approximation | eng |
dc.subject | gradient and other corrections | eng |
dc.subject | exchange, correlation, dielectric and magnetic response functions | eng |
dc.subject.lcsh | Density functionals | eng |
dc.subject.lcsh | Density | eng |
dc.subject.lcsh | Approximation theory | eng |
dc.subject.lcsh | Conjugate gradient methods | eng |
dc.subject.lcsh | Plasmons | eng |
dc.title | Quantum Stress Focusing in Descriptive Chemistry | eng |
dc.type | Article | eng |