dorsal/arxiv
View SchemaThe Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
| Authors | Eric Cances, Gabriel Stoltz, Mathieu Lewin |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0602042 |
| URL | https://arxiv.org/abs/quant-ph/0602042 |
| DOI | 10.1063/1.2222358 |
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$_2$.
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"abstract": "We present here a formulation of the electronic ground-state energy in terms\nof the second order reduced density matrix, using a duality argument. It is\nshown that the computation of the ground-state energy reduces to the search of\nthe projection of some two-electron reduced Hamiltonian on the dual cone of\n$N$-representability conditions. Some numerical results validate the approach,\nboth for equilibrium geometries and for the dissociation curve of N$_2$.",
"arxiv_id": "quant-ph/0602042",
"authors": [
"Eric Cances",
"Gabriel Stoltz",
"Mathieu Lewin"
],
"categories": [
"quant-ph",
"math-ph",
"math.MP"
],
"doi": "10.1063/1.2222358",
"title": "The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach",
"url": "https://arxiv.org/abs/quant-ph/0602042"
},
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