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 20122013. Since the first DMET papers, which demonstrated proofof 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 abinitio molecular calculations, and exploring different selfconsistency 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 fermionboson 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) (SC22)
 Contributing Org.:
 Simons Foundation
 OSTI Identifier:
 1353413
 Report Number(s):
 DOEPRINCETON105303
 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 KinLic. 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 KinLic. 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 KinLic. 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 KinLic},
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 20122013. Since the first DMET papers, which demonstrated proofof 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 abinitio molecular calculations, and exploring different selfconsistency 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 fermionboson 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}
}

No abstract prepared.

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