English

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

Strongly Correlated Electrons 2011-06-27 v2

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.

Keywords

Cite

@article{arxiv.1010.4095,
  title  = {Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem},
  author = {Maho Nakata and Mituhiro Fukuda and Katsuki Fujisawa},
  journal= {arXiv preprint arXiv:1010.4095},
  year   = {2011}
}

Comments

31 pages, 4 figures

R2 v1 2026-06-21T16:31:16.963Z