Active-Space N-Representability Constraints for Variational Two-Particle Reduced Density Matrix Calculations

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2010

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Abstract

The ground-state energy of a system of fermions can be calculated by minimizing a linear functional of the two-particle reduced density matrix (2-RDM) if an accurate set of N-representability conditions is applied. In this Letter we introduce a class of linear N-representability conditions based on exact calculations on a reduced active space. Unlike wave-function-based approaches, the 2-RDM methodology allows us to combine information from calculations on different active spaces. By adding active-space constraints, we can iteratively improve our estimate for the ground-state energy. Applying our methodology to a 1D Hubbard model yields a significant improvement over traditional 2-positivity constraints with the same computational scaling.

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Shenvi,Neil;Izmaylov,Artur F.. 2010. Active-Space N-Representability Constraints for Variational Two-Particle Reduced Density Matrix Calculations. Physical Review Letters 105(21): 213003-213003.

Published Version (Please cite this version)

10.1103/PhysRevLett.105.213003


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