By John F. Dobson, Giovanni Vignale, Mukunda P. Das
This e-book is an final result of the overseas Workshop on digital Density useful idea, held at Griffith collage in Brisbane, Australia, in July 1996. Density sensible thought, status because it does on the boundary among the disciplines of physics, chemistry, and fabrics technological know-how, is a smart mixer. Invited specialists from North the US, Europe, and Australia mingled with scholars from a number of disciplines, speedily taking over the casual kind for which Australia is legendary. an inventory of contributors is given on the finish of the e-book. Density useful concept (DFT) is a refined method of the very tricky challenge of predicting the habit of many interacting debris. an important program is the learn of many-electron structures. This was once the workshop subject, embracing inter alia computational chemistry and condensed subject physics. DFT circumvents the extra conceptually easy (but extra computationally extensive) procedure during which one solves the many-body Schrodinger equation. It is predicated as a substitute on fairly gentle concerns concerning the electron quantity density. for a few years the pioneering paintings of Kohn and Sham (the neighborhood Density Ap proximation of 1965 and speedy extensions) represented the state-of-the-art in DFT. This procedure was once conventional for its beautiful simplicity and computability, yet gave relatively modest accuracy. within the previous couple of years there was a renaissance of curiosity, rather principally end result of the outstanding luck of the recent iteration of gradient functionals whose initiators contain invitees to the workshop (Perdew, Parr, Yang).
Read Online or Download Electronic Density Functional Theory: Recent Progress and New Directions PDF
Similar solid-state physics books
Photoemission in Solids II: Case Studies
With contributions via quite a few specialists
Introductory Solid State Physics (Second Edition)
Assuming an ordinary wisdom of quantum and statistical physics, this publication presents a complete consultant to primary actual houses of condensed topic, in addition to the underlying thought important for a formal realizing in their origins. the subject material covers the critical gains of condensed topic physics, yet with specific accessory at the houses of steel alloys.
Multiscale Modeling: From Atoms to Devices
Whereas the suitable beneficial properties and homes of nanosystems unavoidably rely on nanoscopic info, their functionality is living within the macroscopic international. To rationally strengthen and thoroughly expect functionality of those platforms we needs to take on difficulties the place a number of size and time scales are coupled. instead of forcing a unmarried modeling method of expect an occasion it was once no longer designed for, a brand new paradigm has to be hired: multiscale modeling.
Mechanics and Physics of Porous Solids
Mechanics and Physics of Porous Solids addresses the mechanics and physics of deformable porous fabrics whose porous house is stuffed by means of one or numerous fluid combinations interacting with the forged matrix. Coussy makes use of the language of thermodynamics to border the dialogue of this subject and bridge the distance among physicists and engineers, and organises the fabric in this kind of manner that exact levels are explored, by way of coupled difficulties of accelerating complexity.
- Ferromagnetic materials
- Density Functionals: Theory and Applications
- Electron correlation in metals
- Predictive statistical mechanics
Additional info for Electronic Density Functional Theory: Recent Progress and New Directions
Dobson, J. Phys. Condens. Matter 4, 7877 (1992). A. D. Becke, J. Chern. Phys. 104,1040 (1996). R. K. Nesbet, unpublished. Y. Li and J. B. Krieger, Phys. Rev. A 41,1701 (1990). M. R. Pederson, R. A. Heaton, and C. C. Lin, J. Chern. Phys. 80,1972 (1984). S. C. Erwin and C. C. Lin, J. Phys. C 21, 4285 (1988). Y. Hatsugai and T. Fujiwara, Phys. Rev. B 37, 1280 (1988). O. Gunnarsson and R. O. Jones, Solid State Commun. 37, 249 (1981). J. G. Harrison, R. A. Heaton, and C. C. Lin, J. Phys. B 16,2079 (1983).
A. Gorling and M. Ernzerhof, Phys. Rev. A 51, 4501 (1995). T. Graho and E. K. U. Gross, Chern. Phys. Lett. 240, 141 (1995). E. K. U. Gross, M. Petersilka, and T. Grabo, in Chemical Applications 0/ Density-Functional Theory, edited by B. B. Laird, R. B. Ross, and T. Ziegler (ACS Books, Washington, 1996). L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chern. Phys. 106, 1063 (1997). T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). R. McWeeny, in The New World 0/ Quantum Chemistry, edited by B.
From Eq. (30), (35) ~(r) (36) 38 which vanishes for any fully spin-polarized system (and thus for anyone-electron system). (r), Lee, Yang and Parr [22) converted Eq. (35) into a spindensity functional for the correlation energy. For the uniform electron gas, the LYP correlation functional is identical to the Colle-Salvetti functional of Eq. (35). McWeeny  tested Eq. (34) for the uniform electron gas, and found a realistic correlation energy over the range of valence electron densities. However, Eq.