Accurate polarization within a unified Wannier function formalism

Abstract

References (45)

Citing Articles

Download: PDF (308 kB) or Buy this Article (US$25) (Use Article Pack)

Massimiliano Stengel and Nicola A. Spaldin
Materials Department, University of California, Santa Barbara, California 93106-5050, USA

Received 23 June 2005; revised 22 November 2005; published 27 February 2006

Wepresent an alternative formalism for calculating the maximally localized Wannierfunctions in crystalline solids, obtaining an expression which is extremelysimple and general. In particular, our scheme is exactly invariantunder Brillouin zone folding, and therefore it extends trivially tothe Gamma -point case. We study the convergence properties of theWannier functions, their quadratic spread and centers as obtained byour simplified technique. We show how this convergence can bedrastically improved by a simple and inexpensive "refinement" step, whichallows for very efficient and accurate calculations of the polarizationin zero external field.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.075121
DOI:	10.1103/PhysRevB.73.075121
PACS:	71.15.-m 71.15.-m Methods of electronic structure calculations (condensed matter) YEAR: 2006
KEYWORDS:	Wannier functions, Brillouin zones

REFERENCES (45)

View in Separate Window/Tab

For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.

G. H. Wannier, Phys. Rev. 52, 191 (1937).
N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).
I. Souza, R. M. Martin, N. Marzari, X. Zhao, and D. Vanderbilt, Phys. Rev. B 62, 15505 (2000).
G. Cangiani, A. Baldereschi, M. Posternak, and H. Krakauer, Phys. Rev. B 69, 121101(R) (2004).
P. Fernández, A. Dal Corso, and A. Baldereschi, Phys. Rev. B 58, R7480 (1998).
M. Posternak, A. Baldereschi, S. Massidda, and N. Marzari, Phys. Rev. B 65, 184422 (2002).
Y. Noel, C. M. Zicovich-Wilson, B. Civalleri, P. D'Arco, and R. Dovesi, Phys. Rev. B 65, 014111 (2001).
E. Pavarini, S. Biermann, A. Poteryaev, A. I. Lichtenstein, A. Georges, and O. K. Andersen, Phys. Rev. Lett. 92, 176403 (2004).
S. Fabris, S. de Gironcoli, S. Baroni, G. Vicario, and G. Balducci, Phys. Rev. B 71, 041102(R) (2005).
F. Giustino, P. Umari, and A. Pasquarello, Phys. Rev. Lett. 91, 267601 (2003).
K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. Lett. 94, 026405 (2005).
R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, R1651 (1993).
P. Umari and A. Pasquarello, Phys. Rev. B 68, 085114 (2003).
C. Sagui, P. Pomorski, T. A. Darden, and C. Roland, J. Chem. Phys. 120, 4530 (2004).
J. Bennetto and D. Vanderbilt, Phys. Rev. B 53, 15417 (1996).
C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001).
P. Baranek, C. M. Zicovich-Wilson, C. Roetti, R. Orlando, and R. Dovesi, Phys. Rev. B 64, 125102 (2001).
G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello, Phys. Rev. B 61, 10040 (2000).
R. Resta and S. Sorella, Phys. Rev. Lett. 82, 370 (1999).
P. L. Silvestrelli, Phys. Rev. B 59, 9703 (1999).
L. He and D. Vanderbilt, Phys. Rev. Lett. 86, 5341 (2001).
R. Resta, Phys. Rev. Lett. 80, 1800 (1998).
C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
R. Resta, M. Posternak, and A. Baldereschi, Phys. Rev. Lett. 70, 1010 (1993).
C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B 64, 115202 (2001).
M. Posternak, A. Baldereschi, H. Krakauer, and R. Resta, Phys. Rev. B 55, R15983 (1997).
P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).
S. Dall'Olio, R. Dovesi, and R. Resta, Phys. Rev. B 56, 10105 (1997).
W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).