세미나

Ab initio DMFT methodologies for correlated quantum materials

Sangkook Choi^1*, Byungkyun. Kang², Patrick Semon³, Andrey Kutepov³, Mark van Schilfgaarde⁴, Siheon Ryee⁵, Myung Joon Han⁶, Walber. H. Brito⁷, Kristjan Haule⁸, Gabriel Kotliar⁸

¹School of Computational Sciences, Korea Institute for Advanced Study, Seoul, South Korea
²Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154, USA
³Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, New York, 11973, USA
⁴Department of Physics, Kings College London, Strand, London, UK
⁵Institute of Theoretical Physics, University of Hamburg, Notkestrasse 9, 22607 Hamburg, Germany
⁶Department of Physics, KAIST, Daejeon 34141, Republic of Korea
⁷Departamento de Física, Universidade Federal de Minas Gerais, C. P. 702, 30123-970 Belo Horizonte, MG, Brazil
⁸Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

*Email: sangkookchoi@kias.re.kr

Quantum information science is a surging frontier of physical science. By creating quantum states and utilizing them as quantum bits (qubits), it promises vastly improved performance over what we have achieved during the 20th century.
Quantum materials are a class of materials of which properties can be explained by only quantum physics. When their quantum nature is due to electron-electron interaction, quantum materials give rise to a rich tableau of novel physics. These so-called correlated quantum materials can be utilized as “semiconductors” for quantum information science.
However, understanding correlated quantum materials properties is one of the grand challenges in the field of quantum materials. Correlated quantum materials preclude simple explanations and computationally simple methods based on Landau’s Fermi liquid theory, such as density functional theory.
In this talk, I’ll introduce ab initio DMFT approaches, especially LQSGW+DMFT[1,2] and full GW+EDMFT. I will also show several interesting physics found in correlated quantum material including infinite-layer nickelate [3,4], Fe-based superconductors and Fe-based narrow-gap semiconductors [5].

References

[1] S. Choi, P. Semon, B. Kang, A. Kutepov, and G. Kotliar, Comp. Phys. Comm. 244, 277 (2019)
[2] S. Choi, A. Kutepov, K. Haule, M. van Schilfgaarde, and G. Kotliar, npj Quantum Materials 1, 16001 (2016)
[3] S. Ryee, P. Semon, M. J. Han+, and S. Choi+ , Phys. Rev. Lett. 126, 206401 (2021);
[4] B. Kang, C. Melnick, P. Semon, S. Ryee, M. J. Han, G. Kotliar, and S. Choi, arXiv:2007.14610
[5] C. C. Homes, Q. Du, C. Petrovic, W. H. Brito, S. Choi, and G. Kotliar, Scientific Reports 8, (2018).