A publication of results obtained with CASINO cites, in full:

R. J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos and J. R. Trail, Variational and diffusion quantum Monte Carlo calculations with the CASINO code, J. Chem. Phys. 152, 154106 (2020). doi:10.1063/1.5144288

A publication that describes or discusses one of the methods or algorithms that CASINO uses cites the papers on it below. Where a topic has more than one reference and one of them describes the algorithm as CASINO implements it, that one is marked with an asterisk; the others give further information. The pseudopotentials of the CASINO pseudopotential library have citations of their own, given on its page.

The authors also keep a list of published work that reports results obtained with CASINO, and ask to be sent a copy of each such publication so that it can be added.

Methods and algorithms

The Metropolis algorithm

N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys. 21, 1087 (1953).

The first variational Monte Carlo calculation

W. L. McMillan, Phys. Rev. 138, A442 (1965).

The fixed-node approximation

J. B. Anderson, J. Chem. Phys. 63, 1499 (1975); J. Chem. Phys. 65, 4121 (1976).

The first application of importance-sampled diffusion Monte Carlo

D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).

Review of variational and diffusion Monte Carlo

W. M. C. Foulkes, L. Mitas, R. J. Needs and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).

CASINO’s diffusion Monte Carlo algorithm, and its modifications of the Green’s function

C. J. Umrigar, M. P. Nightingale and K. J. Runge, J. Chem. Phys. 99, 2865 (1993).

Reptation Monte Carlo

S. Baroni and S. Moroni, Phys. Rev. Lett. 82, 4745 (1999).

CASINO’s Jastrow factor

N. D. Drummond, M. D. Towler and R. J. Needs, Phys. Rev. B 70, 235119 (2004).

CASINO’s backflow transformation

P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler and R. J. Needs, Phys. Rev. E 74, 066701 (2006).

Cusp corrections for Gaussian orbitals, and the general-purpose cusp correction

A. Ma, M. D. Towler, N. D. Drummond and R. J. Needs, J. Chem. Phys. 122, 224322 (2005).

Variance minimisation

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

C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007).

Twisted boundary conditions in quantum Monte Carlo

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).

The fixed-phase approximation

G. Ortiz, D. M. Ceperley and R. M. Martin, Phys. Rev. Lett. 71, 2777 (1993).

The model periodic Coulomb 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 corrections

N. D. Drummond, R. J. Needs, A. Sorouri and W. M. C. Foulkes, Phys. Rev. B 78, 125106 (2008).

The Ewald interaction in two dimensions

D. E. Parry, Surf. Sci. 49, 433 (1975); erratum, Surf. Sci. 54, 195 (1976).

The Ewald interaction in one dimension

V. R. Saunders, C. Freyria-Fava, R. Dovesi and C. Roetti, Comput. Phys. Commun. 84, 156 (1994).

Non-local pseudopotentials in quantum Monte Carlo

S. Fahy, X. W. Wang and S. G. Louie, Phys. Rev. B 42, 3503 (1990).

The locality approximation for non-local pseudopotentials

L. Mitáš, E. L. Shirley and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991).

The 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. Chem. Phys. 122, 014112 (2005).

Blip functions

D. Alfè and M. J. Gillan, Phys. Rev. B 70, 161101 (2004).

Localised orbitals in quantum Monte Carlo

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).