Maximally localized Wannier functions: Theory and applications
Maximally localized Wannier functions: Theory and applications
Maximally localized Wannier functions: Theory and applications
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
63<br />
Silvestrelli, P. L., <strong>and</strong> M. Parrinello, 1999b, Phys. Rev. Lett.<br />
82, 3308.<br />
Singh-Miller, N. E., 2009, Molecular-Scale Devices from First<br />
Principles (PhD Thesis, MIT).<br />
Sit, P. H.-L., C. Bellin, B. Barbiellini, D. Testemale, J. L.<br />
Hazemann, T. Buslaps, N. Marzari, <strong>and</strong> A. Shukla, 2007,<br />
Phys. Rev. B 76, 245413.<br />
Skylaris, C. K., P. D. Haynes, A. A. Mostofi, <strong>and</strong> M. C. Payne,<br />
2005, J. Chem. Phys. 122, 084119.<br />
Skylaris, C. K., A. A. Mostofi, P. D. Haynes, O. Dieguez, <strong>and</strong><br />
M. C. Payne, 2002, Phys. Rev. B 66, 035119.<br />
Smirnov, V. P., R. A. Evarestov, <strong>and</strong> D. E. Usvyat, 2002, Int.<br />
J. Quantum Chem. 88, 642.<br />
Smirnov, V. P., <strong>and</strong> D. E. Usvyat, 2001, Phys. Rev. B 64,<br />
245108.<br />
Soler, J. M., E. Artacho, J. D. Gale, A. Garcí, J. Junquera,<br />
P. Ordejón, <strong>and</strong> D. Sánchez-Portal, 2002, J. Phys.: Condens.<br />
Matter 14, 2745.<br />
Solovyev, I. V., 2004, Phys. Rev. B 69, 134403.<br />
Solovyev, I. V., 2008, J. Phys.: Condens. Matter 20, 293201.<br />
Solovyev, I. V., <strong>and</strong> M. Imada, 2005, Phys. Rev. B 71, 045103.<br />
Soluyanov, A. A., <strong>and</strong> D. V<strong>and</strong>erbilt, 2011a, Phys. Rev. B 83,<br />
235401.<br />
Soluyanov, A. A., <strong>and</strong> D. V<strong>and</strong>erbilt, 2011b, Phys. Rev. B<br />
83, 035108.<br />
Souza, I., J. Íñiguez, <strong>and</strong> D. V<strong>and</strong>erbilt, 2002, Phys. Rev.<br />
Lett. 89, 117602.<br />
Souza, I., N. Marzari, <strong>and</strong> D. V<strong>and</strong>erbilt, 2001, Phys. Rev. B<br />
65, 035109.<br />
Souza, I., <strong>and</strong> D. V<strong>and</strong>erbilt, 2008, Phys. Rev. B 77, 054438.<br />
Souza, I., T. Wilkens, <strong>and</strong> R. M. Martin, 2000, Phys. Rev. B<br />
62, 1666.<br />
Spiegel, K., <strong>and</strong> P. Carloni, 2003, J. Phys. Chem. B 107,<br />
2091.<br />
Spiegel, K., <strong>and</strong> A. Magistrato, 2006, Org. Biomol. Chem. 4,<br />
2507.<br />
Sporkmann, B., <strong>and</strong> H. Bross, 1994, Phys. Rev. B 49, 10869.<br />
Sporkmann, B., <strong>and</strong> H. Bross, 1997, J. Phys.: Condens. Matter<br />
9, 5593.<br />
Springer, M., <strong>and</strong> F. Aryasetiawan, 1998, Phys. Rev. B 57,<br />
4364.<br />
Stengel, M., <strong>and</strong> N. A. Spaldin, 2006a, Phys. Rev. B 73,<br />
075121.<br />
Stengel, M., <strong>and</strong> N. A. Spaldin, 2006b, Nature 443, 679.<br />
Stengel, M., <strong>and</strong> N. A. Spaldin, 2007, Phys. Rev. B 75,<br />
205121.<br />
Stengel, M., <strong>and</strong> N. A. Spaldin, 2008, Phys. Rev. B 77,<br />
155106.<br />
Stengel, M., N. A. Spaldin, <strong>and</strong> D. V<strong>and</strong>erbilt, 2009a, Nature<br />
Physics 5, 304.<br />
Stengel, M., N. A. Spaldin, <strong>and</strong> D. V<strong>and</strong>erbilt, 2009b, Nature<br />
Materials 8, 392.<br />
Stengel, M., D. V<strong>and</strong>erbilt, <strong>and</strong> N. A. Spaldin, 2009c, Phys.<br />
Rev. B 80, 224110.<br />
Stephan, U., R. M. Martin, <strong>and</strong> D. A. Drabold, 2000, Phys.<br />
Rev. B 62, 6885.<br />
Strange, M., I. S. Kristensen, K. S. Thygesen, <strong>and</strong> K. W.<br />
Jacobsen, 2008, J. Chem. Phys. 128, 114714.<br />
Subotnik, J. E., A. Sodt, <strong>and</strong> M. Head-Gordon, 2007, Phys.<br />
Chem. Chem. Phys. 9, 5522.<br />
Sullivan, D. M., K. Bagchi, M. E. Tuckerman, <strong>and</strong> M. L.<br />
Klein, 1999, J. Phys. Chem. A 103, 8678.<br />
Sulpizi, M., <strong>and</strong> P. Carloni, 2000, J. Phys. Chem. B 104,<br />
10087.<br />
Sulpizi, M., A. Laio, J. V<strong>and</strong>eVondele, A. Cattaneo, U. Rothlisberger,<br />
<strong>and</strong> P. Carloni, 2003, Proteins: Struct., Funct.,<br />
Genet. 52, 212.<br />
Sulpizi, M., P. Schelling, G. Folkers, P. Carloni, <strong>and</strong><br />
L. Scapozza, 2001, J. Biol. Chem. 276, 21692.<br />
Suzuki, K., H. Usui, <strong>and</strong> K. Kuroki, 2011, J. Phys. Soc. Japan<br />
80, 013710.<br />
Suzuki, T., 2008, Phys. Chem. Chem. Phys. 10, 96.<br />
Taflove, A., <strong>and</strong> S. C. Hagness, 2005, Computational electrodinamics:<br />
the finite-difference time-domain method (Artech<br />
House, Norwood MA), 3rd edition.<br />
Takeda, H., A. Chutinan, <strong>and</strong> S. John, 2006, Phys. Rev. B<br />
74, 195116.<br />
Tang, H., <strong>and</strong> S. Ismail-Beigi, 2009, Phys. Rev. B 80, 134113.<br />
Taraskin, S. N., D. A. Drabold, <strong>and</strong> S. R. Elliott, 2002, Phys.<br />
Rev. Lett. 88, 196405.<br />
Thomas, H., <strong>and</strong> K. A. Muller, 1968, Phys. Rev. Lett. 21,<br />
1256.<br />
Thonhauser, T., D. Ceresoli, A. A. Mostofi, N. Marzari,<br />
R. Resta, <strong>and</strong> D. V<strong>and</strong>erbilt, 2009, J. Chem. Phys. 131,<br />
101101.<br />
Thonhauser, T., D. Ceresoli, D. V<strong>and</strong>erbilt, <strong>and</strong> R. Resta,<br />
2005, Phys. Rev. Lett. 95, 137205.<br />
Thonhauser, T., <strong>and</strong> D. V<strong>and</strong>erbilt, 2006, Phys. Rev. B 74,<br />
235111.<br />
Thouless, D. J., 1983, Phys. Rev. B 27, 6083, URL http:<br />
//link.aps.org/doi/10.1103/PhysRevB.27.6083.<br />
Thygesen, K. S., L. B. Hansen, <strong>and</strong> K. W. Jacobsen, 2005a,<br />
Phys. Rev. Lett. 94, 026405.<br />
Thygesen, K. S., L. B. Hansen, <strong>and</strong> K. W. Jacobsen, 2005b,<br />
Phys. Rev. B 72, 125119.<br />
Thygesen, K. S., <strong>and</strong> K. W. Jacobsen, 2005, Chem. Phys.<br />
319, 111.<br />
Tindemans-van Eijndhoven, J. C. M., <strong>and</strong> C. J. Kroese, 1975,<br />
J. Phys. C: Solid State Phys. 8, 3963.<br />
Tkatchenko, A., <strong>and</strong> M. Scheffler, 2009, Phys. Rev. Lett. 102,<br />
073005.<br />
Tobias, D. J., P. Jungwirth, <strong>and</strong> M. Parrinello, 2001, J. Chem.<br />
Phys. 114, 7036.<br />
Todorova, T., P. H. Hunenberger, <strong>and</strong> J. Hutter, 2008, J.<br />
Chem. <strong>Theory</strong> Comput. 4, 779.<br />
Todorova, T., A. P. Seitsonen, J. Hutter, I. F. W. Kuo, <strong>and</strong><br />
C. J. Mundy, 2006, J. Phys. Chem. B 110, 3685.<br />
Trimarchi, G., I. Leonov, N. Binggeli, D. Korotin, <strong>and</strong> V. I.<br />
Anisimov, 2008, J. Phys.: Condens. Matter 20, 135227.<br />
Trombettoni, A., <strong>and</strong> A. Smerzi, 2001, Phys. Rev. Lett. 86,<br />
2353.<br />
Tse, J. S., 2002, Annu. Rev. Phys. Chem. 53, 249.<br />
Tuckerman, M. E., 2002, J. Phys.: Condens. Matter 14,<br />
R1297.<br />
Tuckerman, M. E., <strong>and</strong> G. J. Martyna, 2000, J. Phys. Chem.<br />
B 104, 159.<br />
Uehara, K., <strong>and</strong> J. S. Tse, 2000, Phys. Rev. B 61, 1639.<br />
Umari, P., <strong>and</strong> N. Marzari, 2009, J. Chem. Phys. 131, 094104.<br />
Umari, P., <strong>and</strong> A. Pasquarello, 2002, Phys. Rev. Lett. 89,<br />
157602.<br />
Umari, P., <strong>and</strong> A. Pasquarello, 2003, Phys. Rev. B 68, 085114.<br />
Umari, P., G. Stenuit, <strong>and</strong> S. Baroni, 2009, Phys. Rev. B 79,<br />
201104.<br />
Umari, P., A. J. Williamson, G. Galli, <strong>and</strong> N. Marzari, 2005,<br />
Phys. Rev. Lett. 95, 207602.<br />
Usui, H., R. Arita, <strong>and</strong> K. Kuroki, 2009, J. Phys.: Condens.<br />
Matter 21, 064223.<br />
Usui, H., S. Shibata, <strong>and</strong> K. Kuroki, 2010, Phys. Rev. B 81,