# Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase

## Abstract

This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical cluster analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).

- Authors:

- Princeton Univ., NJ (United States)

- Publication Date:

- Research Org.:
- Princeton Univ., NJ (United States)

- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

- Contributing Org.:
- Simons Foundation

- OSTI Identifier:
- 1353413

- Report Number(s):
- DOE-PRINCETON-10530-3

- DOE Contract Number:
- SC0010530

- Resource Type:
- Technical Report

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

### Citation Formats

```
Chan, Garnet Kin-Lic.
```*Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase*. United States: N. p., 2017.
Web. doi:10.2172/1353413.

```
Chan, Garnet Kin-Lic.
```*Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase*. United States. doi:10.2172/1353413.

```
Chan, Garnet Kin-Lic. Sun .
"Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase". United States.
doi:10.2172/1353413. https://www.osti.gov/servlets/purl/1353413.
```

```
@article{osti_1353413,
```

title = {Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase},

author = {Chan, Garnet Kin-Lic},

abstractNote = {This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical cluster analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).},

doi = {10.2172/1353413},

journal = {},

number = ,

volume = ,

place = {United States},

year = {Sun Apr 30 00:00:00 EDT 2017},

month = {Sun Apr 30 00:00:00 EDT 2017}

}