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Project
Quantum chemical aspects in electronic structure determination using semidefinite optimization of the the two-particle density matrix
Development of an electronic structure method for molecules, based on a direct variational determination of the two-particle density matrix. Derivation of novel N-representability conditions. Application of semidefinite optimization techniques.
Date:1 Jan 2010 → 31 Dec 2015
Keywords:density matrix, semidefinite optimization, electronic structure
Disciplines:Condensed matter physics and nanophysics, Other chemical sciences, Theoretical and computational chemistry