# Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields

@article{Bulik2014DensityME, title={Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields}, author={Ireneusz W. Bulik and Gustavo E. Scuseria and Jorge Dukelsky}, journal={Physical Review B}, year={2014}, volume={89}, pages={035140} }

lattice mean-field allows precise control of the lattice and fragment filling while providing very good agreement between predicted properties and exact results. We present a rigorous proof that at convergence this method is guaranteed to preserve lattice and fragment filling. Differences arising from fitting the fragment one-particle density matrix alone versus fitting fragment plus bath are scrutinized. We argue that it is important to restrict the density matrix fitting to solely the…

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## References

SHOWING 1-10 OF 44 REFERENCES

The Nuclear Many-Body Problem

- Physics
- 2004

The liquid drop model the shell model rotation and single-particle motion nuclear forces the Hartree-Fock method pairing correlations and superfluid nuclei the generalized single-particle model (HFB…

"J."

- 1890

however (for it was the literal soul of the life of the Redeemer, John xv. io), is the peculiar token of fellowship with the Redeemer. That love to God (what is meant here is not God’s love to men)…

New

- Computer ScienceMFPS
- 2012

This document describes the phytochemical properties of chlorine, and some examples of how these properties have changed over time have changed in the manufacture of chlorine-free gas mixtures.

Phys

- Rev. Lett. 109, 186404
- 2012

Phys

- Rev. B 75, 045118
- 2007

Phys

- Rev. B 77, 045133
- 2008

A: Math

- Gen. 39, L85
- 2006

Phys

- Rev. B 87, 115136 (2013). 035140-11 BULIK, SCUSERIA, AND DUKELSKY PHYSICAL REVIEW B 89, 035140
- 2014

Theory Comput

- 9, 1428
- 2013

Adv

- Mater. 24, 4896
- 2012