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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)
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. 2017. "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 = 2017,
month = 4
}

Technical Report:

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  • In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topologicalmore » insulators can be induced by strong correlations alone.« less
  • This report describes eigenvalue calculations for a large electric power system using the computer program AESOPS. This work was undertaken to provide program testing and acquire experience in program application to large systems. Data is supplied by the Electric Power Research Institute. Study results include descriptions of six modes of oscillation which involve numerous generators. Considerable emphasis is given to study procedures, including methods of deriving equivalent system models of reduced dimensions. The effects of power system stabilizers on damping is calculated for each of the six modes studied in detail.
  • Thermochemical stability diagrams for oxide and silicide phases in mixed oxidation and silicide forming reactions are useful for the interpretation of the high temperature oxidation reactions which occur. In addition an analysis of the volatile metal and oxide species which develop at the several interfaces are useful in a complete analysis of high temperature oxidation. This work begins with a literature survey of the high temperature oxidation of metal silicides. The major part of the report is a description of the stability diagrams and the volatile species in the Ca-O-Si, C-O-Si, Fe-O-Si, Mn-O-Si, Mo-O-Si, Ni-O-Si, Nb-O-Si, Ta-O-Si, Ti-O-Si, V-O-Si, W-O-Simore » and Zr-O-Si systems. The importance of forming a SiO/sub 2/(s) film, the volatility of metal and oxide species, the melting points of the condensed phases and the formation of SiO(g) are discussed with regard to the high temperature oxidation of the metal silicides. 37 refs., 16 figs., 19 tabs.« less
  • Photoelectron spectroscopy studies of hydrogen-bearing metals and alloys have provided fundamental information concerning the electronic interactions of hydrides. Studies of surface oxidation of several hydrogen storage materials (the LaNi/sub 5/-family) evaluated the role of surface oxidation on hydrogen uptake. Collaborative band theory studies were undertaken to support experimental studies of the metal-semiconductor transition in LaH/sub 2/-LaH/sub 3/ and of the refractory metal mono- and submonohydrides.