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Title: 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:
 [1]
  1. 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}
}

Technical Report:

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