Curvy steps for density matrix based energy minimization: tensor formulation and toy applications |
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| Authors: | MARTIN HEAD-GORDON YIHAN SHAO CHANDRA SARAVANAN CHRISTOPHER A WHITE |
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| Institution: | 1. Department of Chemistry , University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, CA, 94720, USA;2. Electro-Optic Devices Research, Agere Systems , 600 Mountain Ave, Murray Hill, NJ, 07974, USA |
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| Abstract: | A unitary transformation-based framework is explained for varying the one-particle density matrix in a non-orthogonal expansion basis while preserving both the idempotency and electron number constraints. The equations are presented in a compact tensor formulation that permits the use of any representation for the matrices. A connection with the LNV method is established. Curvy steps, which are high order line searches along a chosen descent direction, are defined. Calculations with two toy model systems are presented to illustrate the nature of the displacements in this approach. |
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