ITLApplied  Computational Mathematics Division
ACMD Seminar Series
Attractive Image NIST

Reduced density matrices and semidefinite optimization

Bastiaan Braams
Deptartment of Mathematics, Courant Institute of Mathematical Sciences

Tuesday, June 17, 2003 15:00-16:00,
Admin. Bldg. Lecture Room F
Tuesday, June 17, 2003 13:00-14:00,
Room 4550

Abstract: Reduced density matrices play an important role in the search for methods of electronic structure calculation that offer a systematic route to better accuracy and also offer favorable computational scaling properties for large systems. In particular, the 2-body reduced density matrix (2-RDM) contains in it enough information to express exactly (through a known linear functional) the complete electron Hamiltonian as well as all other ground-state properties of interest. However, the constructive use of the 2-RDM is hindered by the problem of N-representability that was first clearly described and studied by Coleman and by Garrod and Percus. We describe recent work that uses semidefinite programming to solve the variational problem for the 2-RDM subject to a subset of representability conditions, and we discuss the quality of the resulting approximation.
Contact: G. B. McFadden

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Last updated: 2011-01-12.