3 papers
physics.chem-ph2026
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
Yuhang Ai, Huanchen Zhai, Garnet Kin-Lic Chan
We discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The…
physics.chem-ph2025
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
Yuhang Ai, Huanchen Zhai, Johannes Tölle +1
We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspire…
physics.chem-ph2025
Density Matrix Embedding Theory-Based Multi-Configurational Quantum Chemistry Approach to Lanthanide Single-Ion Magnets
Yuhang Ai, Ze-Wei Li, Zhe-Bin Guan +1
Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of stron…