An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.

@article{Booth2012AnEC,
  title={An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.},
  author={George H Booth and Deidre M Cleland and Ali Alavi and David P. Tew},
  journal={The Journal of chemical physics},
  year={2012},
  volume={137 16},
  pages={164112}
}
By performing a stochastic dynamic in a space of Slater determinants, the full configuration interaction quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set correlation energy, within small and systematically improvable error bars. However, the weakly exponential scaling with basis size makes converging the energy with respect to basis set costly and in larger systems, impossible. To ameliorate these basis set… CONTINUE READING

From This Paper

Figures, tables, and topics from this paper.

References

Publications referenced by this paper.
Showing 1-10 of 11 references

Mol

D. P. Tew, W. Klopper
Phys. 108, 315 • 2010

in Recent Progress in Coupled Cluster Methods – Theory and Applications

H.-J. Werner, T. B. Adler, G. Knizia, F. R. Manby
edited by P. Čársky, J. Paldus, and J. Pittner • 2010

Int

S. Kedžuch, M. Milko, J. Noga
J. Quantum Chem. 105, 929 • 2005
View 2 Excerpts

Phys

L. Bytautas, K. Ruedenberg, J. Chem
122, 154110 • 2005

Rev

W.M.C. Foulkes, L. Mitas, R. J. Needs, G. Rajagopal
Mod. Phys. 73, 33 • 2001
View 2 Excerpts

Chem

A. Halkier, T. Helgaker, +4 authors A. Wilson
Phys. Lett. 286, 243 • 1998

Theor

W. Kutzelnigg
Chim. Acta 68, 445 • 1985
View 3 Excerpts

Proc

S. Boys, N. Handy
R. Soc. Lond. A 310, 43 • 1969

Commun

T. Kato
Pure Appl. Math. 10, 151 • 1957
View 3 Excerpts

54

E. A. Hylleraas, Z. Phys
347 • 1929
View 2 Excerpts

Similar Papers

Loading similar papers…