New algebraic formulation of density functional calculation

Computer Physics Communications

Volumn 128, Issue 1, 2000, Pages 1-45

  Ismail Beigi, Sohrab ^a   Arias, T A ^a,b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b Laboratory of Atomic and Solid State Physics and Sibley School of Mechanical and Aerospace Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; COMPUTER ARCHITECTURE; COMPUTER PROGRAMMING LANGUAGES; ELECTRONIC STRUCTURE; MATRIX ALGEBRA; OPTIMIZATION; PARALLEL PROCESSING SYSTEMS; SUPERCOMPUTERS;

AB INITIO CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC STRUCTURE METHODS; HIGH PERFORMANCE COMPUTING;

PROBABILITY DENSITY FUNCTION;

EID: 0034625277     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(00)00072-2     Document Type: Article

References (27)

1. T.A. Arias, M.C. Payne, J.D. Joannopoulos, Phys. Rev. Lett. 69 (1992) 1077.
2. W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
3. M. Frigo, S.G. Johnson, FFTW: An adaptive software architecture for the FFT, in: Proc. ICASSP 1998, Vol. 3, p. 1381. The software package is available at http://www.fftw.org.
4. R. Lippert, T.A. Arias, A. Edelman, J. Comput. Phys. 140 (1998) 270.
5. T.A. Arias, Rev. Modern Phys. 71 (1999) 267.
6. T.A. Arias, T.D. Engeness, Beyond wavelets: Exactness theorems and algorithms for physical calculations, in: Computer Simulation Studies in Condensed Matter Physics XII, D. Landau, S.P. Lewis, H.B. Schuttler (Eds.) (Spriger, Heidelberg, 1999).
7. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Modern Phys. 64 (1992) 1045, and references therein.
8. For recent developments, see J.E. Whiteman, The Mathematics of Finite Elements and Applications: Highlights 1996 (John Wiley & Sons, New York, 1997);
9. for an introduction, see T. Chandrapatha, A. Belegundu, Introduction to Finite Elements in Engineering (Prentice-Hall, Upper Saddle River, NJ, 1997).
10. E.R. Davidson, D. Feller, Chem. Rev. 86 (1986) 681;
11. S. Wilson, Adv. in Chem. Phys. 67 (1987) 439.
12. O. Gunnarson, B.I. Lundqvist, Phys. Rev. B 13 (1976) 4274.
13. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford Univ. Press, New York, 1989).
14. J. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
15. S. Goedecker, C.J. Umigar, Phys. Rev. A 55 (1997) 1765.
16. X. Gonze, D.C. Allan, M.P. Teter, Phys. Rev. Lett. 68 (1992) 3603.
17. D.D. Johnson, Phys. Rev. B 38 (1988) 12 807, and references therein.
18. P. Wesseling, An Introduction to Multigrid Methods (Wiley, Chichester, New York, 1992).
19. S. Obara, A. Saika, J. Chem. Phys. 84 (1986) 3963.
20. W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes in C (Cambridge Univ., Cambodge, 1988).
21. N. Marzari, D. Vanderbilt, M.C. Payne, Phys. Rev. Lett. 79 (1997) 1337.
22. L. Kleinmann, D.M. Bylander, Phys. Rev. Lett. 48 (1982) 1425.
23. J.W. Cooley, J.W. Tukey, Math. Comput. 19 (1965) 297;
24. P. Duhamel, M. Vetterli, Signal Process. 19 (1990) 259.
25. G. Beylkin, R.R. Coifman, V. Rokhlin, Commun. Pure Appl. Math. 44 (1992) 141.
26. S. Ismail-Beigi, T.A. Arias, Phys. Rev. B 57 (1998) 11 923.
27. G. Csanyi, S. Ismail-Beigi, T.A. Arias, Phys. Rev. Lett. 80 (1998) 3984.