Physics Department - Quantum Embedding Approaches to Strongly Correlated Single-impurity Systems
10:30am - 12:00pm
Room 1409, Academic Building, HKUST (Lifts 25-26)

Electronic structure theory for strongly correlated systems (SCSs) is regarded as the greatest challenge in molecular quantum chemistry and condensed matter theory. Complete active space self-consistent field (CASSCF) theory has played a particularly important role in ab initio treatment of SCSs, but can not be directly applied to extended systems like solids and surfaces. There are continuous efforts in developing various quantum embedding techniques to treat complex SCSs accurately and efficiently. Density-matrix embedding theory (DMET), formulated in terms of the Schmidt decomposition of Slater determinant wave-functions, provides a systematic framework to combine low- and high-level quantum chemistry methods to treat strongly correlated systems. In this talk, I will present our recent efforts of developing and applying DMET-based quantum embedding approaches to strongly correlated single-impurity systems including 3d and 4f single-ion magnets (SIMs) and lanthanide luminescent materials [1, 2].



[1] Ai, Y.; Sun, Q.; Jiang, H. Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory. J. Phys. Chem. Lett. 2022, 13, 10627.



[2] Y. Ai and H. Jiang, Exploring Novel Quantum Embedding Methods with a Non-orthogonal Decomposition of Slater Determinants, doi:10.26434/chemrxiv-2024-k5bf2.



 
日期
地点
Room 1409, Academic Building, HKUST (Lifts 25-26)
适合对象
Faculty and staff, PG students
语言
英文
讲者/ 表演者:
Prof. Hong Jiang
Peking University
主办单位
物理学系
Contact

Miss Sannie Wu (Email: physwu@ust.hk)

Science & Technology