Events
Date 16 Jan 2025
Time 11:30 am - 12:30 pm (HKT)
Venue Lecture Theatre P1, Chong Yuet Ming Chemistry Building
Speaker Prof. Hong JIANG
Institution College of Chemistry and Molecular Engineering;
Peking University

Self Photos / Files - Prof. Hong JIANG Seminar Poster

 
Title:
Orthogonal and non-orthogonal local orbitals based density-matrix embedding theory for strongly correlated systems
 
Schedule:
Date: 16th January, 2025 (Thursday)
Time: 11:30 am - 12:30 pm (HKT)
 
Venue: Lecture Theatre P1, Chong Yuet Ming Chemistry Building
 
Speaker:
Prof. Hong JIANG
 
College of Chemistry and Molecular Engineering
Peking University
 
Biography:
Prof. Hong Jiang is a tenured associate professor at College of Chemistry and Molecular Engineering, Peking University. He obtained his Bachelor degree and Ph. D. in chemistry from Peking University in 1998 and 2003, respectively. During 2001-2004, he worked at Duke University, first as a visiting student and then as a post-doctoral researcher. During 2004-2009, he worked as a postdoctoral researcher, first in University of Frankfurt, and then in Fritz Harber Institute of Max Planck Society in Germany. Prof. Jiang’s research interests focus on the development of first-principles approaches to electronic excitations and strong correlation in materials and their applications to advanced functional materials.
 
Abstract:
Electronic structure theory for strongly correlated systems (SCSs) is regarded as the greatest challenge in molecular quantum chemistry and condensed matter theory. There are continuous efforts in developing various quantum embedding techniques to treat complex SCSs accurately and efficiently. Density-matrix embedding theory (DMET) provides a systematic and mathematically rigorous framework to combine low- and high-level quantum chemistry methods to treat SCSs. In this work, we first developed an efficient DMET-based quantum embedding approach that uses restricted open-shell Hartree-Fock as the low-level solver, and the CASSCF plus subsequent state interaction treatment of spin−orbit coupling (CASSI-SO) as the high-level solver, which was found to predict accurately zero-field splitting parameters in typical 3d and 4f single-ion magnets with significantly reduced computational cost [1]. We have further generalized DMET originally formulated based on orthogonal local orbitals (LO) to a new formalism that relies on partitioning the whole system in terms of non-orthogonal atomic orbitals (AO), and the resultant AO-DMET is found to be more accurate and efficient than LO-DMET [2].
 
References:
[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.
 
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