A primer in density functional theory - download pdf or read online

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

ISBN-10: 3642057047

ISBN-13: 9783642057045

Density useful idea (DFT) is through 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 speedy turn into a piece horse for extra advanced functions within the chemical and fabrics sciences. the current set of lectures, spanning the complete diversity from simple ideas to relativistic and time-dependent extensions of the idea, is the best advent for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and so much complicated options during this box.

Show description

Read or Download A primer in density functional theory PDF

Similar solid-state physics books

Roadmap of Scanning Probe Microscopy - download pdf or read online

Scanning tunneling microscopy - with its functions that span not just atomic solution but in addition scanning tunneling spectroscopy, atom/molecule manipulation and nanostructuring, and inelastic electron tunneling spectroscopy - has accomplished impressive growth and turn into the main know-how for floor technology.

Download e-book for iPad: Encyclopedia of Condensed Matter Physics by G. Bassani

The paintings offers good insurance within the primary theoretical facets of the topic, with conscientiously deliberate cross-linking and structuring to provide the person the capability to realize a high-quality grounding within the theoretical points of quantum mechanics, mechanics, electrodynamics, relativity, statistical mechanics, and common particiles that shape the middle physics historical past for the sector.

Download e-book for kindle: Fractional Statistics and Anyon Superconductivity by Herman Feshbach Professor of Physics Frank Wilczek

This selection of articles through experts in fractional records levels from describing elaborate ordered states of condensed subject - and suggesting new ones - to enhancing the elemental rules of black gap physics.

Dislocations, Mesoscale Simulations and Plastic Flow - download pdf or read online

Long ago two decades, new experimental techniques, greater types and development in simulation concepts introduced new insights into long-standing concerns referring to dislocation-based plasticity in crystalline fabrics. in this interval, 3-dimensional dislocation dynamics simulations seemed and reached adulthood.

Additional info for A primer in density functional theory

Example text

Armster, J. M. MacLaren, and M. Brajczewska, Phys. Rev. , 53, 13193 (1996)(E). 61. E. 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.

The local spin density approximation to Exc , which is the leading term of the gradient expansion, provides rather realistic results for atoms, molecules, and solids. But the second-order term, which is the next systematic correction for slowly-varying densities, makes Exc worse. There are two answers to the seeming paradox of the previous paragraph. ). The second is this: The LSD approximation to the exchange-correlation hole is the hole of a possible physical system, the uniform electron gas, and so satisīŦes many exact constraints, as discussed in Sect.

Rev. A 44, 768 (1991). 90. K. Burke, J. P. Perdew, and M. Levy, in Modern Density Functional Theory: A Tool for Chemistry, Vol. 2 of Theoretical and Computational Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995), p. 29. 91. A. D. Becke, A. Savin, and H. Stoll, Theoret. Chim. Acta 91, 147 (1995). 92. R. Merkle, A. Savin, and H. Preuss, J. Chem. Phys. 97, 9216 (1992). 93. V. Tschinke and T. Ziegler, J. Chem. Phys. 93, 8051 (1990). 94. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).

Download PDF sample

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

by Donald

Rated 4.30 of 5 – based on 50 votes