• Corpus ID: 202558875

Symmetry-restricted functionals in one-body reduced density matrix functional theory

@article{Giesbertz2019SymmetryrestrictedFI,
  title={Symmetry-restricted functionals in one-body reduced density matrix functional theory},
  author={Klaas J. H. Giesbertz},
  journal={arXiv: Chemical Physics},
  year={2019}
}
  • K. Giesbertz
  • Published 11 September 2019
  • Physics
  • arXiv: Chemical Physics
In many of the approximate functionals in one-body reduced density matrix (1RDM) functional theory, the approximate two-body reduced density matrix (2RDM) in the natural orbital representation only depends on the natural occupation numbers. In Phys. Rev. A 92, 012520 (2015) Wang and Knowles initialised the discussion to which extend this simplification is valid, by introducing two different H$_4$ geometries with identical natural occupation numbers, but different 2RDMs. Gritsenko has argued… 

References

SHOWING 1-10 OF 35 REFERENCES

Reduced Density Matrix Functional Theory at Finite Temperature: Theoretical Foundations

We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium

Many-Electron Densities and Reduced Density Matrices

Preface. I: Properties of Reduced Density Matrices. 1. RDMs: How Did We Get Here? A.J. Coleman. 2. Some Theorems on Uniqueness and Reconstruction of Higher-Order Density Matrices M. Rosina. 3.

MATH

TLDR
It is still unknown whether there are families of tight knots whose lengths grow faster than linearly with crossing numbers, but the largest power has been reduced to 3/z, and some other physical models of knots as flattened ropes or strips which exhibit similar length versus complexity power laws are surveyed.

Phys

  • Rev. A 97, 026501
  • 2018

Proc

  • Natl. Acad. Sci. USA 76, 6062
  • 1979

Phys

  • Rev. A 92, 012520
  • 2015

Phys

  • Rev. A 99, 042516
  • 2019

Phys

  • Rev. 101, 1730
  • 1956

Rev

  • Mod. Phys. 35, 668
  • 1963