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cond-mat.supr-con2021★ 72 cited
Systematic electronic structure in the cuprate parent state from quantum many-body simulations
Zhi-Hao Cui, Huanchen Zhai, Xing Zhang +1
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the…
physics.chem-ph2021
Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, Xing Zhang +1
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum m…