General and efficient algorithms for obtaining maximally localized Wannier functions

Physical Review B - Condensed Matter and Materials Physics

Volumn 61, Issue 15, 2000, Pages 10040-10048

  Berghold, Gerd ^a   Mundy, Christopher J ^a   Romero, Aldo H ^a   Hutter, Jürg ^a   Parrinello, Michele ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001587957     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.61.10040     Document Type: Article

References (21)

1. G.H. Wannier, Phys. Rev. 52, 191 (1937).
2. D. Vanderbilt and R.D. King-Smith, Phys. Rev. B 47, 1651 (1993).
3. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
4. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
5. S.F. Boys, Rev. Mod. Phys. 32, 296 (1960).
6. J. Pipek and P.G. Mezey, J. Chem. Phys. 90, 4916 (1989).
7. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
8. W. von Niessen, J. Chem. Phys. 56, 4290 (1972).
9. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997).
10. I. Souza and R.M. Martin, Phys. Rev. Lett. 81, 4452 (1998).
11. P.L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun. 107, 7 (1998).
12. P.L. Silvestrelli, Phys. Rev. B 59, 9703 (1999).
13. R. Resta, Phys. Rev. Lett. 80, 1800 (1998).
14. R. Resta, Phys. Rev. Lett. 82, 370 (1999).
15. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, England, 1986/1992).
16. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
17. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
18. J.M. Lighthill, Introduction to Fourier Analysis and Generalized Functions (Cambridge University Press, Cambridge, England, 1958).
19. F.R. Gantmacher, Matrizenrechnung (VEB Deutscher Verlag der Wissenschaften, Berlin, 1970).
20. G. Lippert, J. Hutter, and M. Parrinello, Theor. Chem. Acta 103, 124 (1999).
21. J. Nocedal, Math Comput. 35, 773 (1980).