# Obtaining the two-body density matrix in the density matrix renormalization group method.

@article{Zgid2008ObtainingTT, title={Obtaining the two-body density matrix in the density matrix renormalization group method.}, author={D. Zgid and M. Nooijen}, journal={The Journal of chemical physics}, year={2008}, volume={128 14}, pages={ 144115 } }

We present an approach that allows to produce the two-body density matrix during the density matrix renormalization group (DMRG) run without an additional increase in the current disk and memory requirements. The computational cost of producing the two-body density matrix is proportional to O(M3k2+M2k4). The method is based on the assumption that different elements of the two-body density matrix can be calculated during different steps of a sweep. Hence, it is desirable that the wave functionâ€¦Â Expand

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#### References

SHOWING 1-10 OF 37 REFERENCES

Decomposition of density matrix renormalization group states into a Slater determinant basis.

- Mathematics, Medicine
- The Journal of chemical physics
- 2007

Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings.

- Physics, Medicine
- The Journal of chemical physics
- 2005

Construction of environment states in quantum-chemical density-matrix renormalization group calculations.

- Mathematics, Medicine
- The Journal of chemical physics
- 2006

Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

- Mathematics
- 2002

Density-matrix algorithms for quantum renormalization groups.

- Physics, Medicine
- Physical review. B, Condensed matter
- 1993

On the spin and symmetry adaptation of the density matrix renormalization group method.

- Physics, Medicine
- The Journal of chemical physics
- 2008