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RESEARCH PAPER · Reports on Progress in Physics · 2018

Correlated materials design: prospects and challenges

Ran Adler, Chang‐Jong Kang, Chuck-Hou Yee, Gabriel Kotliar

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Correlated materials design: prospects and challengesOriginalToward a predictive theory of correlated materials76Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity17Connection between Mott physics and crystal structure in a series of transition metal binary compounds25Applications of DFT + DMFT in Materials Science83Optical spectroscopy of SmN: Locating the 4f conduction band27Band structure of overdoped cuprate superconductors: Density functional theory matching experiments274f conduction in the magnetic semiconductor NdN19A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods26Dynamical Mean-Field Theory of Strongly Correlated Electron Systems17Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides27DFT + DMFT: Static Properties of Materials0Quasi-one dimensional magnetic interactions in the three-dimensional hyper-honeycomb framework [(C 2 H 5 ) 3 NH] 2 Cu 2 (C 2 O 4 ) 37Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning15Strong Superexchange in a d 9 − δ Nickelate Revealed by Resonant Inelastic X-Ray Scattering72Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group12Measuring Density Functional Parameters from Electron Diffraction Patterns7Designing and controlling the properties of transition metal oxide quantum materials104Quantum confinement induced metal-insulator transition in strongly correlated quantum wells of SrVO3 superlattices11Quantum embedding description of the Anderson lattice model with the ghost Gutzwiller approximation25Electronic structure of nitrogen-vacancy doped SmN: Intermediate valence and 4f transport in a ferromagnetic semiconductor19x−[Pd(dmit)2]2 as a quasi-one-dimensional scalene Heisenberg model3Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study11Unusually thick metal-insulator domain walls around the Mott point6Band theoretical approaches to topological physics in strongly-correlated f-electron Kondo systems1Role of Oxygen States in the Low Valence Nickelate La 4 Ni 3 O 832Reversible Insulator–Metal Transition by Chemical Doping and Dedoping of a Mott Insulator3Reversible Insulator–Metal Transition by Chemical Doping and Dedoping of a Mott Insulator13Quantum embedding theories to simulate condensed systems on quantum computers65Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks9Advances in actinide thin films: synthesis, properties, and future directions22Realizing Attosecond Core-Level X-ray Spectroscopy for the Investigation of Condensed Matter Systems20PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF18Resonant inelastic x-ray scattering data for Ruddlesden-Popper and reduced Ruddlesden-Popper nickelates5Electronic structure and physical properties of the monolayer Kagome lattice system AV3Sb5 (A = K, Rb, Cs)8Indications of a ferromagnetic quantum critical point in $\textrm{SmN}_{1-\delta }$9Unraveling the origin of the Griffiths phase in Ho2NiMnO6: perspectives from linear and nonlinear AC susceptibility0Local gate control of Mott metal-insulator transition in a 2D metal-organic framework35Hidden transport phenomena in an ultraclean correlated metal7Characteristic features of strong correlation: lessons from a 3-fermion one-dimensional harmonic trap0First principles study of electronic structure of x-form phthalocyanine crystals doped with one-dimensional iodine atomic chains0ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials5Phase transitions of correlated systems from graph neural networks with quantum embedding techniques1Fluctuating charge-density-wave correlations in the three-band Hubbard model6Insulator–metal transition induced by band-filling modulation in molecular Mott insulators1Efficient force calculations in strongly correlated materials within DFT+G using Portobello0Neural-quantum-states impurity solver for quantum embedding problems1

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  1. Toward a predictive theory of correlated materials

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  2. Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

    Physical Review Materials · 2019-01-10

    Chang‐Jong Kang, Gabriel Kotliar

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  3. Connection between Mott physics and crystal structure in a series of transition metal binary compounds

    npj Computational Materials · 2019-03-05

    Nicola Lanatà, Tsung-Han Lee, Yongxin Yao, Vladan Stevanović, V. Dobrosavljević

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  4. Applications of DFT + DMFT in Materials Science

    Annual Review of Materials Research · 2019-03-08

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  5. Optical spectroscopy of SmN: Locating the 4f conduction band

    Physical review. B./Physical review. B · 2019-05-20

    William F Holmes-Hewett, R. G. Buckley, Ben J. Ruck, F. Natali, H. J. Trodahl

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  6. Band structure of overdoped cuprate superconductors: Density functional theory matching experiments

    Physical review. B./Physical review. B · 2019-06-17

    Kevin P. Kramer, Masafumi Horio, Stepan S. Tsirkin, Yasmine Sassa, K. Hauser, C. E. Matt, D. Sutter, Alla Chikina, Niels B. M. Schröter, Jonas A. Krieger, Thorsten Schmitt, Vladimir N. Strocov, Nicholas Clark Plumb, M. Shi, Sunseng Pyon, T. Takayama, H. Takagi, Tadashi Adachi, Taro Ohgi, Takayuki Kawamata, Y. Koike, T. Kondo, O. J. Lipscombe, S. M. Hayden, M. Ishikado, H. Eisaki, Titus Neupert, J. Chang

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  7. 4f conduction in the magnetic semiconductor NdN

    Physical review. B./Physical review. B · 2019-11-13

    William F Holmes-Hewett, R. G. Buckley, Ben J. Ruck, F. Natali, H. J. Trodahl

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  8. A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods

    The European Physical Journal B · 2020-01-01

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  9. Dynamical Mean-Field Theory of Strongly Correlated Electron Systems

    International Conference on Strongly Correlated Electron Systems (SCES) · 2020-03-18

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  10. Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

    Physical Review Research · 2020-07-16

    Alexander Hampel, Sophie Beck, Claude Ederer

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  11. DFT + DMFT: Static Properties of Materials

    Springer eBooks · 2021-01-01

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  12. Quasi-one dimensional magnetic interactions in the three-dimensional hyper-honeycomb framework [(C 2 H 5 ) 3 NH] 2 Cu 2 (C 2 O 4 ) 3

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  13. Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning

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  14. Strong Superexchange in a d 9 − δ Nickelate Revealed by Resonant Inelastic X-Ray Scattering

    Physical Review Letters · 2021-02-22

    Jiaqi Lin, Pablo Villar Arribi, G. Fabbris, Antía S. Botana, Derek J. Meyers, H. Miao, Yao Shen, D. G. Mazzone, Jiatai Feng, S. G. Chiuzbăian, Abhishek Nag, Andrew C. Walters, Mirian García‐Fernández, Ke‐Jin Zhou, Jonathan Pelliciari, Ignace Jarrige, J. W. Freeland, Junjie Zhang, John F. Mitchell, Valentina Bisogni, Xuerong Liu, Michael R. Norman, M. P. M. Dean

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  15. Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group

    Physical review. B./Physical review. B · 2021-03-15

    Xing-Jie Han, Philipp Werner, Carsten Honerkamp

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  16. Measuring Density Functional Parameters from Electron Diffraction Patterns

    Physical Review Letters · 2021-04-29

    Peng Ding, Philip N. H. Nakashima

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  17. Designing and controlling the properties of transition metal oxide quantum materials

    Nature Materials · 2021-05-03

    Charles Ahn, A. Cavalleri, Antoine Georges, Sohrab Ismail‐Beigi, Andrew J. Millis, Jean‐Marc Triscone

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  18. Quantum confinement induced metal-insulator transition in strongly correlated quantum wells of SrVO3 superlattices

    Physical Review Research · 2021-05-26

    A. D. N. James, Markus Aichhorn, J. Laverock

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  19. Quantum embedding description of the Anderson lattice model with the ghost Gutzwiller approximation

    Physical review. B./Physical review. B · 2021-08-05

    Marius S. Frank, Tsung-Han Lee, Gargee Bhattacharyya, Pak Ki Henry Tsang, Victor L. Quito, V. Dobrosavljević, Ove Christiansen, Nicola Lanatà

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  20. Electronic structure of nitrogen-vacancy doped SmN: Intermediate valence and 4f transport in a ferromagnetic semiconductor

    Physical review. B./Physical review. B · 2021-08-16

    William F Holmes-Hewett

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  21. x−[Pd(dmit)2]2 as a quasi-one-dimensional scalene Heisenberg model

    Physical Review Materials · 2021-08-30

    E. P. Kenny, A. C. Jacko, B. J. Powell

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  22. Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study

    Inorganic Chemistry · 2021-08-31

    Elvis Shoko, Yun Dang, Guopeng Han, Benjamin B. Duff, Matthew Stephen Dyer, Matthew J. Rosseinsky, Ruiyong Chen, Frédéric Blanc, John B. Claridge, Matthew J. Rosseinsky

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  23. Unusually thick metal-insulator domain walls around the Mott point

    Physical review. B./Physical review. B · 2021-10-11

    Martha Villagrán, Nikolaos Mitsakos, Tsung-Han Lee, John H. Miller, E. Miranda, V. Dobrosavljević

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  24. Band theoretical approaches to topological physics in strongly-correlated f-electron Kondo systems

    Journal of Physics Condensed Matter · 2022-01-24

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  25. Role of Oxygen States in the Low Valence Nickelate La 4 Ni 3 O 8

    Physical Review X · 2022-03-22

    Yao Shen, Jennifer Sears, G. Fabbris, Jiemin Li, Jonathan Pelliciari, Ignace Jarrige, Xi He, I. Božović, Matteo Mitrano, Junjie Zhang, John F. Mitchell, Antía S. Botana, Valentina Bisogni, Michael R. Norman, Steven Johnston, M. P. M. Dean

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  26. Reversible Insulator–Metal Transition by Chemical Doping and Dedoping of a Mott Insulator

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  27. Reversible Insulator–Metal Transition by Chemical Doping and Dedoping of a Mott Insulator

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  28. Quantum embedding theories to simulate condensed systems on quantum computers

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  29. Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

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  30. Advances in actinide thin films: synthesis, properties, and future directions

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  31. Realizing Attosecond Core-Level X-ray Spectroscopy for the Investigation of Condensed Matter Systems

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  32. PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF

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  33. Resonant inelastic x-ray scattering data for Ruddlesden-Popper and reduced Ruddlesden-Popper nickelates

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  34. Electronic structure and physical properties of the monolayer Kagome lattice system AV3Sb5 (A = K, Rb, Cs)

    Current Applied Physics · 2023-08-02

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  35. Indications of a ferromagnetic quantum critical point in $$\textrm{SmN}_{1-\delta }$$

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  36. Unraveling the origin of the Griffiths phase in Ho2NiMnO6: perspectives from linear and nonlinear AC susceptibility

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  37. Local gate control of Mott metal-insulator transition in a 2D metal-organic framework

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  44. Insulator–metal transition induced by band-filling modulation in molecular Mott insulators

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