The citation required in any publication quoting results obtained with the current version of CASINO is as follows:
R.J. Needs, M.D. Towler, N.D. Drummond, P. López Ríos and J.R. Trail, J. Chem. Phys. 152, 154106 (2020).
Other publications covering the VMC and DMC methods and some of the algorithms used in CASINO are listed below. If you wish to describe or discuss any of these algorithms in your CASINO publications, or use our pseudopotential library, please refer to publications from the list. For some topics with multiple references, the publication most appropriate for the algorithms used in CASINO is marked with a red asterisk; the other publications give additional information.
- The Metropolis algorithm
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller and E. Teller,
J. Chem. Phys. 21, 1087 (1953). - First VMC paper
W.L. McMillan
Phys. Rev. A 138, 442 (1965). - Fixed-node approximation
J.B. Anderson,
J. Chem. Phys. 63, 1499 (1975) ;
J. Chem. Phys. 65, 4121 (1976). - First application of importance sampled DMC
D.M. Ceperley and B.J. Alder,
Phys. Rev. Lett. 45, 566 (1980). - Review of VMC and DMC
W.M.C. Foulkes, L. Mitas, R.J. Needs and G. Rajagopal
Rev. Mod. Phys. 73, 33 (2001). - CASINO’s DMC algorithm
C.J. Umrigar, M.P. Nightingale and K.J. Runge
J. Chem. Phys. 99, 2865 (1993). - Modifications of the Green function
C.J. Umrigar, M.P. Nightingale and K.J. Runge
J. Chem. Phys. 99, 2865 (1993). - CASINO’s Jastrow factor
N.D. Drummond, M.D. Towler and R.J. Needs
Phys. Rev. B 70, 235119 (2004). - CASINO’s backflow function
P. López Ríos, A. Ma, N.D. Drummond, M.D. Towler and R.J. Needs
Phys. Rev. E 74, 066701 (2006). - Gaussian orbital cusp correction and GP orbital cusp correction
A. Ma, M.D. Towler, N.D. Drummond and R.J. Needs
J. Chem. Phys. 122, 224322 (2005). - Variance minimisation (in general)
C.J. Umrigar, K.G. Wilson and J.W. Wilkins
Phys. Rev. Lett. 60, 1719 (1988). - Unreweighted variance minimisation for linear Jastrow parameters
N.D. Drummond and R.J. Needs
Phys. Rev. B 72, 085124 (2005). - Energy minimisation scheme
C.J. Umrigar, J. Toulouse, C. Filippi, S. Sorella and R.G. Hennig
Phys. Rev. Lett. 98, 110201 (2007). - Twisted boundary conditions in QMC
G. Rajagopal, R.J. Needs, S. Kenny, W.M.C. Foulkes and A. James
Phys. Rev. Lett. 73, 1959 (1994). *
G. Rajagopal, R.J. Needs, A. James, S.D. Kenny and W.M.C. Foulkes,
Phys. Rev. B 51, 10591 (1995). - Twist averaging
C. Lin, F.H. Zong, and D.M. Ceperley
Phys. Rev. E 64, 016702 (2001). - Fixed-phase approximation
M.D. Jones, G. Ortiz, D.M. Ceperley and R.M. Martin
Phys. Rev. Lett. 71, 2777 (1993). - MPC interaction
A.J. Williamson, G. Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes, Y. Wang and M.-Y. Chou
Phys. Rev. B 55, R4851 (1997). *
L.M. Fraser, W.M.C. Foulkes, G. Rajagopal, R.J. Needs, S.D. Kenny and A.J. Williamson
Phys. Rev. B 53, 1814 (1996). - Finite-size correction
N.D. Drummond, R.J. Needs, A. Sorouri and W.M.C. Foulkes
Phys. Rev. B 78, 125106 (2008). - 2D Ewald interaction
D.E. Parry
Surf. Sci. 49, 433 (1975); erratum in ibid. 54, 195 (1976). - 1D Ewald interaction
V.R. Saunders, C. Freyria-Fava, R. Dovesi and C. Roetti
Comp. Phys. Comm. 84, 156 (1994). - Non-local pseudopotentials in QMC calculations
S. Fahy, X.W. Wang and S.G. Louie
Phys. Rev. B 42, 3503 (1990). - Locality approximation for non-local pseudopotentials
L. Mitas, E.L. Shirley and D.M. Ceperley
J. Chem. Phys. 95, 3467 (1991). - T-move scheme for non-local pseudopotentials
M. Casula
Phys. Rev. B 74, 161102 (2006). - CASINO’s pseudopotentials
J.R. Trail and R.J. Needs
J. Chem. Phys. 122, 174109 (2005).
J.R. Trail and R.J. Needs
J. Chem. Phys. 122, 014112 (2005). - Blip functions
D. Alfè and M.J. Gillan
Phys. Rev. B 70, 161101 (2004). - Localized orbitals in QMC
D. Alfè and M.J. Gillan
J. Phys.: Condens. Matter 16, L305 (2004). *
A.J. Williamson, R.Q. Hood and J.C. Grossman
Phys. Rev. Lett. 87, 246406 (2001). - Forces in CASINO
A. Badinski, J.R. Trail and R.J. Needs
J. Chem. Phys. 129, 224101 (2008). *
A. Badinski, P.D. Haynes, J.R. Trail and R.J. Needs
J. Phys.: Condens. Matter 22, 074202 (2010). - Reblocking
H. Flyvbjerg and H.G. Petersen
J. Chem. Phys. 91, 461 (1989).