1.2k citations · 1.3k across the 5 of their papers we have counts for
6 papers
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…
Fermionic tensor network contraction for arbitrary geometries
Yang Gao, Huanchen Zhai, Johnnie Gray +5
We describe our implementation of fermionic tensor network contraction on arbitrary lattices within both a globally ordered and locally ordered formalism. We provide a pedagogical…
A coupled cluster framework for electrons and phonons
Alec F. White, Yang Gao, Austin J. Minnich +1
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory.…
Automatic transformation of irreducible representations for efficient contraction of tensors with cyclic group symmetry
Yang Gao, Phillip Helms, Garnet Kin-Lic Chan +1
Tensor contractions are ubiquitous in computational chemistry and physics, where tensors generally represent states or operators and contractions express the algebra of these quant…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Yang Gao, Qiming Sun, Jason M. Yu +5
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and dou…