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Transition Metal Oxides and Beyond

Quantum Embedding

1010 Publications

QuCumber: wavefunction reconstruction with neural networks

Matthew J. S. Beach, Isaac De Vlugt, Anna Golubeva, Patrick Huembeli, Bohdan Kulchytskyy, Xiuzhe Luo, Roger G. Melko, Ejaaz Merali, G. Torlai

arXiv:1812.09329

SciPost Physics, 7: 009

July 16, 2019

Self-Consistent Density-Functional Embedding: a Novel Approach for Density-Functional Approximations

Uliana Mordovina, Teresa E. Reinhard, Iris Theophilou, Heiko Appel, A. Rubio

arXiv:1901.07658

July 16, 2019

Hall coefficient signals orbital differentiation in the Hund’s metal Sr2RuO4

M. Zingl, J. Mravlje, M. Aichhorn, O. Parcollet, A. Georges

arXiv:1902.05503

npj Quantum Materials, 4: 35

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July 12, 2019

Hall coefficient signals orbital differentiation in the Hund’s metal Sr2RuO4

@Article{Zingl2019,
author={Zingl, Manuel and Mravlje, Jernej and Aichhorn, Markus and Parcollet, Olivier and Georges, Antoine},
title={Hall coefficient signals orbital differentiation in the Hund's metal Sr2RuO4},
journal={npj Quantum Materials},
year={2019},
volume={4},
number={1},
pages={35},
issn={2397-4648},
doi={10.1038/s41535-019-0175-y},
url={https://doi.org/10.1038/s41535-019-0175-y}
}

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Adiabatic Preparation of a Correlated Symmetry‐Broken Initial State with the Generalized Kadanoff–Baym Ansatz

Riku Tuovinen, D. Golez, Michael Schüler, P. Werner, Martin Eckstein, Michael A. Sentef

arXiv:1808.00712.pdf

physica status solidi, 256:7: 1800469

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2019

Adiabatic Preparation of a Correlated Symmetry‐Broken Initial State with the Generalized Kadanoff–Baym Ansatz

article{tuovinen2019adiabatic,
  title={Adiabatic Preparation of a Correlated Symmetry-Broken Initial State with the Generalized Kadanoff--Baym Ansatz},
  author={Tuovinen, Riku and Gole{\v{z}}, Denis and Sch{\"u}ler, Michael and Werner, Philipp and Eckstein, Martin and Sentef, Michael A},
  journal={physica status solidi (b)},
  volume={256},
  number={7},
  pages={1800469},
  year={2019},
  publisher={Wiley Online Library}
}

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Thermodynamic properties of the Shastry-Sutherland model throughout the dimer-product phase

A. Wietek, Philippe Corboz, Stefan Wessel, Bruce Normand, Frédéric Mila, Andreas Honecker

arXiv:1907.00008

Physical Review Research, 1, 033038

July 2, 2019

Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO3

A. Georgescu, Oleg E. Peil, Ankit Disa, A. Georges, A. Millis

arXiv:1810.00480

Proceedings of the National Academy of Sciences of the United States of America

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July 2, 2019

Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO3

@article {Georgescu201818728,
	author = {Georgescu, Alexandru B. and Peil, Oleg E. and Disa, Ankit S. and Georges, Antoine and Millis, Andrew J.},
	title = {Disentangling lattice and electronic contributions to the metal{\textendash}insulator transition from bulk vs. layer confined RNiO3},
	elocation-id = {201818728},
	year = {2019},
	doi = {10.1073/pnas.1818728116},
	publisher = {National Academy of Sciences},
	abstract = {Our combined theoretical and experimental study of bulk and heterostructured forms of a correlated electron material leads to insights into the metal{\textendash}insulator transition. Comparison of single-layer, bilayer, and very thick samples validates a combined ab-initio/many-body theoretical approach and enables a clear disentangling of electronic and lattice contributions to the transition by independently changing each. Analysis of the lattice relaxations associated with the metal{\textendash}insulator transition highlights the importance of the elastic properties of and propagation of distortions into the electronically inert counterlayer, defining a control parameter for tuning electronic properties. Counterlayer-induced bond-angle changes and electronic confinement provide separate tuning parameters, with bond-angle changes found to be a much less effective tuning parameter.In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal{\textendash}insulator transition. This paper presents a combined theoretical and experimental analysis of the dependence of the metal{\textendash}insulator transition of NdNiO3 on crystal structure, specifically comparing properties of bulk materials to 1- and 2-layer samples of NdNiO3 grown between multiple electronically inert NdAlO3 counterlayers in a superlattice. The comparison amplifies and validates a theoretical approach developed in previous papers and disentangles the electronic and lattice contributions, through an independent variation of each. In bulk NdNiO3, the correlations are not strong enough to drive a metal{\textendash}insulator transition by themselves: A lattice distortion is required. Ultrathin films exhibit 2 additional electronic effects and 1 lattice-related effect. The electronic effects are quantum confinement, leading to dimensional reduction of the electronic Hamiltonian and an increase in electronic bandwidth due to counterlayer-induced bond-angle changes. We find that the confinement effect is much more important. The lattice effect is an increase in stiffness due to the cost of propagation of the lattice disproportionation into the confining material.},
	issn = {0027-8424},
	URL = {https://www.pnas.org/content/early/2019/07/01/1818728116},
	eprint = {https://www.pnas.org/content/early/2019/07/01/1818728116.full.pdf},
	journal = {Proceedings of the National Academy of Sciences}
}

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Multi-flat bands and strong correlations in Twisted Bilayer Boron Nitride

Lede Xian, Dante M. Kennes, Nicolas Tancogne-Dejean, Massimo Altarelli, A. Rubio

arXiv:1812.08097

Nano Letters, 19: 4934–4940

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July 1, 2019

Multi-flat bands and strong correlations in Twisted Bilayer Boron Nitride

@article{Xian_2019,
   title={Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor},
   volume={19},
   ISSN={1530-6992},
   url={http://dx.doi.org/10.1021/acs.nanolett.9b00986},
   DOI={10.1021/acs.nanolett.9b00986},
   number={8},
   journal={Nano Letters},
   publisher={American Chemical Society (ACS)},
   author={Xian, Lede and Kennes, Dante M. and Tancogne-Dejean, Nicolas and Altarelli, Massimo and Rubio, Angel},
   year={2019},
   month={Jul},
   pages={4934–4940}
}

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Neural-Network Approach to Dissipative Quantum Many-Body Dynamics

Michael J. Hartman, G. Carleo

Physical Review Letters, 122, 250502

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2019

Neural-Network Approach to Dissipative Quantum Many-Body Dynamics

@article{hartmann_neural-network_2019,
	title = {Neural-{Network} {Approach} to {Dissipative} {Quantum} {Many}-{Body} {Dynamics}},
	volume = {122},
	url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.250502},
	doi = {10.1103/PhysRevLett.122.250502},
	abstract = {In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master equation. However, solving this master equation for quantum many-body systems becomes exceedingly hard due to the high dimension of the Hilbert space. Here we present an approach to the effective simulation of the dynamics of open quantum many-body systems based on machine-learning techniques. We represent the mixed many-body quantum states with neural networks in the form of restricted Boltzmann machines and derive a variational Monte Carlo algorithm for their time evolution and stationary states. We document the accuracy of the approach with numerical examples for a dissipative spin lattice system.},
	number = {25},
	urldate = {2019-08-16},
	journal = {Physical Review Letters},
	author = {Hartmann, Michael J. and Carleo, Giuseppe},
	month = jun,
	year = {2019},
	pages = {250502},
}

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Surface Piezoelectricity of (0001) Sapphire

A. Georgescu, Sohrab Ismail-Beigi

arXiv:1712.03915

Physical Review Applied, 11:064065

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June 27, 2019

Surface Piezoelectricity of (0001) Sapphire

@article{PhysRevApplied.11.064065,
  title = {Surface Piezoelectricity of (0001) Sapphire},
  author = {Georgescu, Alexandru B. and Ismail-Beigi, Sohrab},
  journal = {Phys. Rev. Applied},
  volume = {11},
  issue = {6},
  pages = {064065},
  numpages = {8},
  year = {2019},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevApplied.11.064065},
  url = {https://link.aps.org/doi/10.1103/PhysRevApplied.11.064065}
}

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Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method

Brandon Eskridge, Henry Krakauer, S. Zhang

arXiv:1812.05471

Journal of Chemical Theory and Computation, 15(7): 3949-3959

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June 25, 2019

Local embedding and effective downfolding in the auxiliary-field quantum Monte Carlo method

@article{Eskridge_2019,
   title={Local Embedding and Effective Downfolding in the Auxiliary-Field Quantum Monte Carlo Method},
   volume={15},
   ISSN={1549-9626},
   url={http://dx.doi.org/10.1021/acs.jctc.8b01244},
   DOI={10.1021/acs.jctc.8b01244},
   number={7},
   journal={Journal of Chemical Theory and Computation},
   publisher={American Chemical Society (ACS)},
   author={Eskridge, Brandon and Krakauer, Henry and Zhang, Shiwei},
   year={2019},
   month={Jun},
   pages={3949–3959}
}

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