Ghost Rotationally-Invariant Slave-Boson Approach to Correlated Quantum Materials

Tsung-Han Lee^1*

¹Department of Physics, National Chung Cheng University, Taiwan

* Presenter:Tsung-Han Lee, email:tsunghan@ccu.edu.tw

Simulating the properties of correlated quantum materials from first principles remains a grand challenge in condensed matter physics and materials science. Conventional density functional theory (DFT) often fails to capture strong Coulomb correlations, leading to inaccurate predictions of electronic and structural properties. More advanced many-body techniques, such as dynamical mean-field theory (DMFT) and quantum Monte Carlo (QMC), offer improved accuracy but with higher computational costs, limiting their applicability to small systems. In this talk, I will introduce the DFT plus ghost-rotationally-invariant slave-boson (DFT+gRISB) method—also known as the ghost-Gutzwiller approximation [1–6]—which aims to balance computational efficiency with physical accuracy. I will review early applications of DFT+RISB to binary transition-metal oxides, demonstrating its success in benchmarking crystal structures against experiments [2], and then highlight recent advances enabled by DFT+gRISB that systematically improve upon previous RISB results for transition-metal oxides [4–6]. Finally, I will discuss emerging applications of gRISB, including its ability to capture structural distortion in SrMoO₃, integrating with machine-learning techniques, and its extension to response-function calculations [7].

[1] F. Lechermann, A. Georges, G. Kotliar, and O. Parcollet, Phys. Rev. B 76, 155102 (2007)
[2] Nicola Lanatà, Tsung-Han Lee, Yong-Xin Yao, Vladan Stevanović, Vladimir Dobrosavljević, npj Computational Materials 5 (1), 1-6 (2019)
[3] Nicola Lanatà, Tsung-Han Lee, Yong-Xin Yao, and Vladimir Dobrosavljević, Phys. Rev. B 96, 195126 (2017)
[4] Tsung-Han Lee, Nicola Lanatà, and Gabriel Kotliar, Phys. Rev. B 107, L121104 (2023)
[5] Tsung-Han Lee, Corey Melnick, Ran Adler, Nicola Lanatà, Gabriel Kotliar, Phys. Rev. B 108, 245147 (2023)
[6] Tsung-Han Lee, Corey Melnick, Ran Adler, Xue Sun, Yongxin Yao, Nicola Lanatà, Gabriel Kotliar, Physical Review B 110, 115126 (2024)
[7] Tsung-Han Lee, Nicola Lanatà, Minjae Kim, Gabriel Kotliar, Physical Review X 11 (4), 041040 (2021)

Keywords: quantum materials, strongly correlated materials, ab initio simulation