CASINO manual - Theory of Condensed Matter

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