# The electronic ground-state energy problem: a new reduced density matrix approach.

@article{Cancs2006TheEG, title={The electronic ground-state energy problem: a new reduced density matrix approach.}, author={Eric Canc{\`e}s and Gabriel Stoltz and Mathieu Lewin}, journal={The Journal of chemical physics}, year={2006}, volume={125 6}, pages={ 64101 } }

We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the projection of some two-electron reduced Hamiltonian on the dual cone of N-representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N(2).

Top 3 of 53 Citations

Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem

4

Accuracy of two-particle N-representability conditions for describing different spin states and the singlet–triplet gap in the linear acene series

13

Mathematical Aspects of Density Functionals and Density Matrix Functionals in Quantum Chemistry

#### Topics from this paper.

#### Citations

##### Publications citing this paper.

SHOWING 1-10 OF 53 CITATIONS, ESTIMATED 96% COVERAGE

### FILTER CITATIONS BY YEAR

#### References

##### Publications referenced by this paper.

SHOWING 1-10 OF 15 REFERENCES

## Int

VIEW 1 EXCERPT

## J

VIEW 1 EXCERPT

## Phys

VIEW 1 EXCERPT

## Phys

VIEW 1 EXCERPT

## Phys

VIEW 1 EXCERPT

## Phys

VIEW 1 EXCERPT

## Phys

## Phys

VIEW 2 EXCERPTS

## Reduced Density Matrices

VIEW 2 EXCERPTS