000			03131cam a22002774a 4500
003			CUTN
005			20180412143855.0
008			090227s2008 enka b 001 0 eng
020			_a9780521534406
041			_aEnglish
042			_apcc
082	0	0	_a530.411 _222 _bMAR
100	1		_aMartin, Richard M.,
245	1	0	_aElectronic structure : _bbasic theory and practical methods / _cRichard M. Martin.
250			_a1st pbk. ed. with corrections
260			_aCambridge, UK ; _aNew York : _bCambridge University Press, _c2008.
300			_axxii, 624 p. : _bill. ; _c26 cm.
500			_aThe study of the electronic structure of materials is at a momentous stage, with the emergence of computational methods and theoretical approaches. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.
505			_aPreface; Acknowledgements; Notation; Part I. Overview and Background Topics: 1. Introduction; 2. Overview; 3. Theoretical background; 4. Periodic solids and electron bands; 5. Uniform electron gas and simple metals; Part II. Density Functional Theory: 6. Density functional theory: foundations; 7. The Kohn-Sham ansatz; 8. Functionals for exchange and correlation; 9. Solving the Kohn-Sham equations; Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms; 11. Pseudopotentials; Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics; 13. Plane waves and grids: full calculations; 14. Localized orbitals: tight binding; 15. Localized orbitals: full calculations; 16. Augmented functions: APW, KKR, MTO; 17. Augmented functions: linear methods; Part V. Predicting Properties of Matter from Electronic Structure - Recent Developments: 18. Quantum molecular dynamics (QMD); 19. Response functions: photons, magnons ...; 20. Excitation spectra and optical properties; 21. Wannier functions; 22. Polarization, localization and Berry's phases; 23. Locality and linear scaling O (N) methods; 24. Where to find more; Appendixes; References; Index.
650		0	_aElectronic structure.
942			_2ddc _cBOOKS
100	1		_d1942-
504			_aIncludes bibliographical references (p. [576]-617) and index.
906			_a7 _bcbc _corigcop _d3 _encip _f20 _gy-gencatlg
999			_c24694 _d24694