[NCTS Lecture Series] Ab initio extended Hubbard interactions and their applications

• Event Date: 2025-04-15
• Chen, Jhan Yu 陳詹喻
• Condensed Matter and Materials Physics Computational quantum materials
• Speaker: Prof. Young-Woo Son (KIAS)  /  Host: Prof. Guang-Yu Guo & Dr. Yang-hao Chan
  Place: NCTS Physics Lecture Hall, 4F, Cosmology Hall, NTU

Title: [NCTS Lecture Series] Ab initio extended Hubbard interactions and their applications
Speaker: Prof. Young-Woo Son (KIAS)
Time: 2025/4/15 (Tue.) 15:30-16:30
Place: NCTS Physics Lecture Hall, 4F, Cosmology Hall, NTU
 

Abstract

In this talk, I will present my group and coworkers’ recent efforts to develop an efficient first-principles calculation method to compute electronic structures, phonon dispersions, and electron-phonon interactions of correlated materials [1-10]. The method can obtain self-consistent on-site and inter-site Hubbard interactions using newly developed position-dependent pseudohybrid functionals [1]. All the interactions can be evaluated within self-consistent loops without serious additional costs such that the method can be as fast as conventional ab initio methods with (semi)local density approximations while its accuracy is comparable to sophisticated methods such as GW approximation [1,3,5-7]. I will demonstrate that the newly developed method can compute accurate quasiparticle bands structures of various materials [1-4], phonon dispersions of correlated insulators [5] and charge-ordered materials [6], energy band splitting owing to spin-orbit coupling [7], charged defects states in oxides [8], ferroelectric properties of perovskite oxides [9] and electron-phonon interactions in transparent oxides [10]. Considering its improved accuracy with low computational costs, our new computational method is expected to contribute massive database-driven high-throughput quantum materials researches. After brief introduction to various results, if time allowed, I will discuss a possible extension of the current formalism into excited states or dynamic correlations. 

[1] S.-H. Lee and Y.-W. Son, Phys. Rev. Research 2, 043410 (2020).
[2] J. Huang et al., Phys. Rev. B 102, 165157 (2020).
[3] W. Yang et al., Phys. Rev. B 104, 104313 (2021).
[4] Y.-W. Son et al., Nano Lett. 22, 3112 (2022).
[5] W. Yang et al., J. Phys.: Condens. Matter 34 295601 (2022).
[6] B. G. Jang et al., Phys. Rev. Lett. 130, 136401 (2023).
[7] W. Yang et al., Phys. Rev. B 110, 155133 (2024).
[8] Y. Yang et al., Phys. Rev. Materials 9, 034402 (2025).
[9] M. C. Choi et al., arXiv:2502.00391(2025).
[10] W. Yang et al., in preparation (2025).