The electronic ground-state energy problem: A new reduced density matrix approach | Zendy

Éric Cancès | Zendy; Gabriel Stoltz | Zendy; Mathieu Lewin | Zendy

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The electronic ground-state energy problem: A new reduced density matrix approach

Author(s) -

Éric Cancès,

Gabriel Stoltz,

Mathieu Lewin

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2222358

Subject(s) - ground state , dual cone and polar cone , computation , hamiltonian (control theory) , dissociation (chemistry) , electronic density , density matrix , mathematics , physics , quantum mechanics , mathematical optimization , geometry , density functional theory , algorithm , chemistry , quantum , regular polygon

We present here a formulation of the electronic ground-state energy in termsof the second order reduced density matrix, using a duality argument. It isshown that the computation of the ground-state energy reduces to the search ofthe 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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