Lectures on methods of electronic structure calculations : proceedings of the Miniworkshop on "Methods of Electronic Structure Calculations" and working group on "Disordered Alloys", ICTP, Trieste, Italy, 10 August-4 September, 1992
著者
書誌事項
Lectures on methods of electronic structure calculations : proceedings of the Miniworkshop on "Methods of Electronic Structure Calculations" and working group on "Disordered Alloys", ICTP, Trieste, Italy, 10 August-4 September, 1992
World Scientific, c1994
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注記
Includes bibliographical references
内容説明・目次
内容説明
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
目次
- Density functional theory - many body effects without tears, M.P. Das
- density functional theory beyond LDA, U. von Barth
- tight binding LMTO, O.K. Andersen
- metal-semiconductor interfaces, G.P. Das
- solving electronic structure problems with the recursion method, R. Haydock
- real space electronic structure calculation using the recursion method, P. Vargus
- pseudopotentials, G.B. Bachelet
- ab-initio molecular-dynamics - the Car-Parrinello method, G. Pastore
- Car-Parrinello molecular dynamics and the Vanderbilt's ultrasoft pseudopotentials, K. Laasonen
- atomic and electronic structure of clusters from Car-Parrinello method, V. Kumar
- self-consistent Green's function method for random alloys and their surfaces, J. Kudrnovsky et al
- the augmented space and electronic structure of random binary alloys, A. Mookerjee
- magnetism and compositional order in transitional metal alloys, J.B. Staunton et al
- KKR approach to random alloys, R. Prasad.
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