13 citations · 18 across the 8 of their papers we have counts for
9 papers
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…
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…
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.…
Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Francesco A. Evangelista, Chenyang Li, Prakash Verma +14
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an over…
Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
Zijun Zhao, Francesco A. Evangelista
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from eit…
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Zijun Zhao, Maria-Andreea Filip, Alex J W Thom
The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration In…