Ab initio DMFT methodologies for correlated quantum materials
일시 : 2023-05-24 16:00 ~
연사 : 최상국 (KIAS 계산과학부)
담당 : Prof. Dohun Kim, Prof. Sunghoon Jung
장소 : 56동105호+온라인 중계
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).