Non-perturbative embedding of local defects in crystalline materials

Journal of Physics Condensed Matter

Volumn 20, Issue 29, 2008, Pages

  Cancès, Eric ^a   Deleurence, Amélie ^a   Lewin, Mathieu ^b  

^a UNIVERSITÉ PARIS EST   (France)

^b UNIVERSITÉ DE CERGY PONTOISE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; CRYSTALLINE MATERIALS; DEFECT DENSITY; QUANTUM THEORY;

DENSITY MATRIX; DISCRETIZATIONS; FIRST ORDER; LOCAL DEFECTS; PERFECT CRYSTALS; SEMI-EMPIRICAL; VARIATIONAL MODELING; WANNIER FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 47249146854     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/29/294213     Document Type: Conference Paper

References (30)

1. Pisani C 1994 Phase Transit. 52 123
2. Kittel Ch 1987 Quantum Theory of Solids 2nd edn (New York: Wiley)
3. Stoneham A M 2001 Theory of Defects in Solids-Electronic Structure of Defects in Insulators and Semiconductors (Oxford: Oxford University Press)
4. Bernholc J, Ligari N O and Pantelides S T 1978 Phys. Rev. Lett. 41 895
5. Baraff G A and Schlüter M 1979 Phys. Rev. B 19 4965
6. Zeller R and Dederichs P H 1979 Phys. Rev. Lett. 42 1713
7. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
8. Pisani C (ed) 1996 Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials (Springer Lecture Notes in Chemistry) (Berlin: Springer)
9. Probert M I J and Payne M C 2003 Phys. Rev. B 67 075204
10. Makov G and Payne M C 1995 Phys. Rev. B 51 4014
11. Schultz P A 2000 Phys. Rev. Lett. 84 1942
12. Cancès E, Deleurence A and Lewin M 2007 Preprint math-ph/0702071
13. Chaix P and Iracane D 1989 J. Phys. B: At. Mol. Opt. Phys. 22 3791
14. Hainzl Ch, Lewin M, Séré E and Solovej J-P 2007 Phys. Rev. A 76 052104
15. Reed M and Simon B 1980 Methods of Modern Mathematical Physics vol I Functional Analysis 2nd edn (New York: Academic)
16. Hainzl Ch, Lewin M and Séré E 2005 Commun. Math. Phys. 257 515
17. Hainzl Ch, Lewin M and Séré E 2005 J. Phys. A: Math. Gen. 38 4483
18. Hainzl Ch, Lewin M and Séré E 2006 Preprint math-ph/0606001
19. Hainzl Ch, Lewin M and Solovej J-P 2007 Commun. Pure Appl. Math. 60 546
20. Berezin F A 1966 The Method of Second Quantization (New York: Academic)
21. Bach V, Lieb E H and Solovej J-P 1994 J. Stat. Phys. 76 3
22. Ruijsenaars S N M 1977 J. Math. Phys. 18 517
23. Shale D and Stinespring W F 1965 J. Math. Mech. 14 315
24. Scharf G and Seipp H P 1982 Phys. Lett. B 108 196
25. Cancès E 2001 J. Chem. Phys. 114 10616
26. Kudin K N, Scuseria G E and Cancès E 2002 J. Chem. Phys. 116 8255
27. Marzari N and Vanderbilt D 1997 Phys. Rev. B 56 12847
28. Sgiarovello C, Peressi M and Resta R 2001 Phys. Rev. B 64 115202
29. http://www.quantum-espresso.org/
30. Dabo I, Cancès E and Lewin M 2008 in preparation