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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.…
Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems
Alec F. White, Garnet Kin-Lic Chan
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implement…
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…