Nonlinear algorithm for the solution of the Kohn-Sham equations in solids

Journal of Physics Condensed Matter

Volumn 17, Issue 25, 2005, Pages 3701-3715

  Wang, Jian ^a   Wang, Yu ^a   Yu, Shaoying ^a   Kolb, Dietmar ^b  

^a HUZHOU UNIVERSITY   (China)

^b UNIVERSITY OF KASSEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; BAND STRUCTURE; DENSITY (SPECIFIC GRAVITY); EIGENVALUES AND EIGENFUNCTIONS; ERROR ANALYSIS; NONLINEAR SYSTEMS; PROBABILITY DENSITY FUNCTION; PROBLEM SOLVING;

DENSITY FUNCTIONAL THEORY (DFT); FULL APPROXIMATION STORAGE (FAS); GRID PROBLEMS; KOHN-SHAM EQUATIONS;

SOLID SOLUTIONS;

EID: 21044439520     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/17/25/001     Document Type: Article

References (49)

1. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
2. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
3. Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471
4. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
5. Kim J, Mauri F and Galli G 1995 Phys. Rev. B 52 1640
6. Martins J L and Cohen M L 1988 Phys. Rev. B 37 6134
7. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
8. Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
9. Bowler D R and Gillan M J 1998 Comput. Phys. Commun. 112 103
10. Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P and Sanchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
11. Blaha P, Schwarz K, Madsen G, Kvasnicka D and Luitz J ed K Schwarz 1999 WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Technical Universitat Wien, Austria) ISBN 3-9501031-1-2
12. Koepernik K and Eschrig H 1999 Phys. Rev. B 59 1743
13. Beck T L 2000 Rev. Mod. Phys. 72 1041
14. Wang J and Beck T L 2000 J. Chem. Phys. 112 9223
15. Wang J and Stuchebrukhov A A 2000 Int. J. Quantum Chem. 80 591
16. Briggs E L, Sullivan D J and Bernholc J 1996 Phys. Rev. B 54 14362
17. Costiner S and Ta'asan S 1995 Phys. Rev. E 51 3704
18. Costiner S and Ta'asan S 1995 Phys. Rev. E 52 1181
19. Modine N A, Zumbach G and Kaxiras E 1997 Phys. Rev. B 55 10289
20. Gygi F and Galli G 1995 Phys. Rev. B 52 R2229
21. Chelikowsky J R, Troullier N and Saad Y 1994 Phys. Rev. Lett. 72 1240
22. Grinstein F F, Rabitz H and Askar A 1983 J. Comput. Phys. 51 423
23. Heiskanen M, Torsti T, Puska M J and Nieminen R M 2001 Phys. Rev. B 63 245106
24. Kopylow A V, Heinemann D and Kolb D 1998 J. Phys. B: At. Mol. Opt. Phys. 31 4743
25. Lee I H, Kim Y H and Martin R M 2000 Phys. Rev. B 61 4397
26. Brandt A 1977 Math. Comput. 31 333
27. Brandt A, McCormick S and Ruge J 1983 SIAM J. Sci. Stat. Comput. 4 244
28. Pulay P 1980 Chem. Phys. Lett. 73 393
29. Wood D M and Zunger A 1985 J. Phys. A: Math. Gen. 18 1343
30. Vanderbilt D and Louie S G 1984 Phys. Rev. B 30 6118
31. Johnson D D 1988 Phys. Rev. B 38 12807
32. Ono T and Hirose K 1999 Phys. Rev. Lett. 82 5016
33. Hackbusch W (ed) 1985 Multigrid Methods and Applications (Berlin: Springer)
34. Press W H, Teukolsky S A, Vetterling W T and Flannery B P 1996 Numerical Recipes in C (Cambridge: Cambridge University Press)
35. Jones R O and Gunnarsson O 1989 Rev. Mod. Phys. 61 689
36. Kohn W, Becke A D and Parr R G 1996 J. Chem. Phys. 100 12974
37. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
38. Kerker G P 1981 Phys. Rev. B 23 3082
39. Axelsson O 1996 Iterative Solution Method (Cambridge: Cambridge University Press)
40. Tanabe K 1971 Numer. Math. 17 203
41. Allen M P and Tildesley D J 1990 Computer Simulation of Liquids (Oxford: Oxford Science Publications) p 156
42. Eschrig H 1989 Optimized LCAO Method (Berlin: Springer) p 133
43. Kleinman L and Bylander D M 1982 Phys. Rev. Lett. 48 1425
44. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
45. King-Smith R D, Payne M C and Lin J S 1991 Phys. Rev. B 44 13063
46. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
47. Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
48. Ihm J, Zunger A and Cohen M L 1979 J. Phys. C: Solid State Phys. 12 4409
49. Janak J F, Moruzzi V L and Williams A R 1975 Phys. Rev. B 12 1257