4.7 Article

Benchmarking the Variational Reduced Density Matrix Theory in the Doubly Occupied Configuration Interaction Space with Integrable Pairing Models

期刊

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 8, 页码 4183-4192

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00387

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资金

  1. Spanish Ministerio de Economia y Competitividad
  2. European regional development fund (FEDER) [FIS2015-63770-P]
  3. Consejo Nacional de Investigaciones Cientificas y Tecnicas [PIP 11220130100377CO, 2013-1401PCB, PIP 11220150100442CO]
  4. Agencia Nacional de Promotion Cientifica y Tecnologica, Argentina [PICT-201-0381]
  5. Universidad de Buenos Aires [20020150100157BA]

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The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the seniority quantum number restricts the Hamiltonians to be based on the SU(2) algebra. Among them there is a whole family of exactly solvable Richardson-Gaudin pairing Hamiltonians. We benchmark the variational theory against two different exactly solvable models, the Richardson-Gaudin-Kitaev and the reduced BCS Hamiltonians. We obtain exact numerical results for the so-called pogr N-representability conditions in both cases for systems that go from 10 to 100 particles. However, when random single-particle energies as appropriate for small superconducting grains are considered, the exactness is lost but still a high accuracy is obtained.

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