Correlated geminal wave function for molecules: an efficient resonating valence bond approach.

@article{Casula2004CorrelatedGW,
  title={Correlated geminal wave function for molecules: an efficient resonating valence bond approach.},
  author={M. Casula and C. Attaccalite and S. Sorella},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 15},
  pages={
          7110-26
        }
}
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an antisymmetrized geminal power, based upon singlet pairs between electrons, is particularly suited for describing the electronic structure of molecules, yielding a large amount of the correlation energy. The remarkable feature of this approach is that, in principle, several resonating valence bonds can be dealt simultaneously with a single determinant, at a computational cost growing with the… Expand

Topics from this paper

Generalized valence bond wave functions in quantum Monte Carlo.
Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach.
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 47 REFERENCES
...
1
2
3
4
5
...