Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem

Maho Nakata; Mituhiro Fukuda; Katsuki Fujisawa

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arXiv · 1010.4095

Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem

Maho Nakata·Mituhiro Fukuda·Katsuki Fujisawa

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Abstract

The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a four electron system and constant regardless of the electrons in the system. Thus many researchers have been dreaming of a much simpler method for quantum mechanics. In this chapter, we give a overview of the reduced-density matrix method; details of the theories, methods, history, and some new computational results. Typically, the results are comparable to the CCSD(T) which is a sophisticated traditional approach in quantum chemistry.

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Maho Nakata, Mituhiro Fukuda, Katsuki Fujisawa. 2010-10-20. Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem. https://arxiv.org/abs/1010.4095

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