Download A primer in density functional theory by Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques PDF

By Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques

Density useful thought (DFT) is by means of now a well-established procedure for tackling the quantum mechanics of many-body platforms. initially utilized tocompute homes of atoms and straightforward molecules, DFT has fast turn into a piece horse for extra complicated purposes within the chemical and fabrics sciences. the current set of lectures, spanning the complete diversity from easy ideas to relativistic and time-dependent extensions of the speculation, is the perfect creation for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and such a lot complex concepts during this box.

Show description

Read Online or Download A primer in density functional theory PDF

Similar solid-state physics books

Order in thin organic films

This booklet describes some of the equipment at present used to deposit hugely ordered natural motion pictures, and the actual options hired in characterizing their homes. starting with a dialogue of the required easy physics and chemistry, the e-book proceeds to an outline of the most subject matters of present examine during this box.

Electrons and Disorder in Solids

This ebook has been written when you research or professionally care for stable kingdom physics. It comprises sleek thoughts in regards to the physics of electrons in solids. it really is written utilizing at least arithmetic. The emphasis is laid on numerous actual types aimed toward stimulating artistic pondering. The publication is helping the reader select the most productive scheme of an scan or the optimum set of rules of a calculation.

Spin Glasses: A Challenge for Mathematicians

Within the eighties, a bunch of theoretical physicists brought a number of types for yes disordered platforms, known as 'spin glasses'. those types are basic and fairly canonical random buildings, that physicists studied by means of non-rigorous tools. They expected remarkable behaviors, formerly unknown in likelihood concept.

Extra resources for A primer in density functional theory

Example text

Rev. B 45, 13244 (1992). 9. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 11. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983). 12. J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985). 13. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); ibid. 40, 3399 (1989) (E). 14. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); ibid. 34, 7406 (1986) (E). 15. A. D. Becke, J. Chem. Phys. 84, 4524 (1986). 16. A. D. Becke, Phys.

Engel and S. H. Vosko, Phys. Rev. , 44, 1446 (1991)(E). 62. S. Moroni, D. M. Ceperley, and G. Senatore, Phys. Rev. Lett. 75, 689 (1995). 63. K. Burke, J. P. Perdew, and D. C. Langreth, Phys. Rev. Lett. 73, 1283 (1994). 54 John P. Perdew and Stefan Kurth 64. K. Burke, J. P. Perdew, and M. Ernzerhof, J. Chem. Phys. 109, 3760 (1998). 65. M. Ernzerhof, in Macmillan Encyclopedia of Physics (Macmillan Publishing Company, New York, 1996), Vol. 2, p. 733. 66. J. P. Perdew, A. Savin, and K. Burke, Phys.

35. J. C. Kimball, Phys. Rev. A 7, 1648 (1973). 36. T. Ziegler, A. Rauk, and E. J. Baerends, Theoret. Chim. Acta 43, 261 (1977). 37. K. Burke and J. P. Perdew, Int. J. Quantum Chem. 56, 199 (1995). 38. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985). 39. M. Levy, in Single-Particle Density in Physics and Chemistry, edited by N. H. March and B. M. Deb (Academic, London, 1987), p. 45. 40. A. G¨ orling and M. Levy, Phys. Rev. B 47, 13105 (1993). 41. A. G¨ orling and M. Levy, Phys. Rev. A 50, 196 (1994).

Download PDF sample

Rated 4.59 of 5 – based on 20 votes