How to cite

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 and P. López Ríos, J. Phys.: Condensed Matter 22, 023201 (2010)

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).

Leave a Reply