4 citations · 4 across the 3 of their papers we have counts for
9 papers
Witnessing Spin-Orbital Entanglement using Resonant Inelastic X-Ray Scattering
Zecheng Shen, Shuhan Ding, Zijun Zhao +2
Entanglement plays a central role in quantum technologies, yet its characterization and control in materials remain challenging. Recent developments in spectrum-based entanglement…
One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
Zijun Zhao, Francesco A. Evangelista
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization grou…
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…
Multireference equation-of-motion driven similarity renormalization group for X-ray photoelectron spectra
Shuhang Li, Zijun Zhao, Francesco A. Evangelista
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoe…
Multireference equation-of-motion driven similarity renormalization group: theoretical foundations and applications to ionized states
Zijun Zhao, Shuhang Li, Francesco A. Evangelista
We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionizatio…
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
Shuhang Li, Zijun Zhao, Francesco A. Evangelista
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment.…