The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach

DOI10.1063/1.2222358arXivquant-ph/0602042WikidataQ51629292 ScholiaQ51629292MaRDI QIDQ6502638FDOQ6502638

Authors: É. Cancès, Gabriel Stoltz, M. Lewin 

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 $N$-representability conditions. Some numerical results validate the approach, both for equilibrium geometries and for the dissociation curve of N${}_2$.

This page was built for publication: The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6502638)