116 citations · 140 across the 10 of their papers we have counts for
15 papers
High-performance parallel implementation of high-order coupled-cluster theories
Yu Jin, Christopher Hillenbrand, Timothy C. Berkelbach +1
High-order coupled-cluster theories with iterative triples (CCSDT), perturbative quadruples [CCSDT(Q)], and iterative quadruples (CCSDTQ) provide benchmark-quality correlation ener…
Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
Eirik F. Kjønstad, Huanchen Zhai, James Shee +2
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-s…
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…
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…
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…
Driven similarity renormalization group with a large active space: Applications to oligoacenes, zeaxanthin, and chromium dimer
Chenyang Li, Xiaoxue Wang, Huanchen Zhai +1
We present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-o…