Publications (7)
Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas
Linqing Peng, Tian Qiu, Nadine Bradbury +5
-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nucle…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee +10
Block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, tim…
Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities
Tianyu Zhu, Linqing Peng, Huanchen Zhai +3
The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Al…
Fermionic reduced density low-rank matrix completion, noise filtering, and measurement reduction in quantum simulations
Linqing Peng, Xing Zhang, Garnet Kin-Lic Chan
Fermionic reduced density matrices summarize the key observables in fermionic systems. In electronic systems, the two-particle reduced density matrix (2-RDM) is sufficient to deter…
A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head
Linqing Peng, Titouan Duston, Nadine Bradbury +4
For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, tim…
Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
Linqing Peng, Shuanglong Liu, Xing Zhang +4
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is…