The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
Quantum Physics
2009-11-13 v2 Mathematical Physics
math.MP
Abstract
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 -representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N.
Cite
@article{arxiv.quant-ph/0602042,
title = {The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach},
author = {Eric Cances and Gabriel Stoltz and Mathieu Lewin},
journal= {arXiv preprint arXiv:quant-ph/0602042},
year = {2009}
}