CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
CASINO manual - Theory of Condensed Matter
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
[2] V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K.<br />
Doll, B. Civalleri, I. Bush, P. D’Arco and M. Llunell, crystal2003 User’s Manual (University<br />
<strong>of</strong> Torino, Torino, 2003).<br />
[3] gaussian 98 (Revision A.7), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb,<br />
J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich,<br />
J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi,<br />
R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y.<br />
Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman,<br />
J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.<br />
Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C.<br />
Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres,<br />
M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.<br />
[4] gaussian 03, Revision B.03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb,<br />
J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S.<br />
Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson,<br />
H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,<br />
Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C.<br />
Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C.<br />
Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg,<br />
V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck,<br />
K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski,<br />
B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith,<br />
M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W.<br />
Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.<br />
[5] P. Giannozzi et al., J. Phys. Cond. Mat. 21, 395502 (2009); www.quantum-espresso.org<br />
[6] First-principles computation <strong>of</strong> material properties: the abinit s<strong>of</strong>tware project, X. Gonze, J.-<br />
M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G.<br />
Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty and D.C. Allan, Comp.<br />
Mat. Science 25, 478 (2002).<br />
[7] M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark and M.C. Payne,<br />
J. Phys.: Cond. Matt. 14 2717 (2002).<br />
[8] The Amsterdam Density Functional package (www.scm.com).<br />
[9] J.C. Grossman and L. Mitas, Phys. Rev. Lett. 94, 056403 (2005).<br />
[10] B.L. Hammond, W.A. Lester, Jr. and P.J. Reynolds, Monte Carlo methods in ab initio quantum<br />
Chemistry, (World Scientific, Singapore, 1994).<br />
[11] W.M.C. Foulkes, L. Mitas, R.J. Needs and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).<br />
[12] R.J. Needs, M.D. Towler, N.D. Drummond and P. López Ríos, J. Phys.: Condens. <strong>Matter</strong> 22,<br />
023201 (2010).<br />
[13] Quantum Monte Carlo, or, how to solve the many-particle Schrödinger equation accurately whilst<br />
retaining favourable scaling with system size, M.D. Towler, in Computational Methods for Large<br />
Systems (Wiley, 2011). Also available on the casino website.<br />
[14] N.D. Drummond, R.J. Needs, A. Sorouri and W.M.C. Foulkes, Phys. Rev. B 78, 125106 (2008).<br />
[15] S. Fahy, X.W. Wang and S.G. Louie, Phys. Rev. B 42, 3503 (1990).<br />
[16] A. Jones, A. Thompson, J. Crain, M.H. Müser and G.J. Martyna, Phys. Rev. B 79, 144119<br />
(2009).<br />
[17] S. Chiesa, D.M. Ceperley, R.M. Martin and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006).<br />
[18] M.F. Depasquale, S.M. Rothstein and J. Vrbik, J. Chem. Phys. 89, 3629 (1988).<br />
[19] C.J. Umrigar, M.P. Nightingale and K.J. Runge, J. Chem. Phys. 99, 2865 (1993).<br />
[20] M. Casula, Phys. Rev. B 74, 161102 (2006).<br />
231