1.2k citations · 1.3k across the 5 of their papers we have counts for
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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…