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Lowering of the complexity of quantum chemistry methods by choice of representation
Narbe Mardirossian, James D. McClain, Garnet Kin-Lic Chan
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemist…
Gaussian and plane-wave mixed density fitting for periodic systems
Qiming Sun, Timothy C. Berkelbach, James D. McClain +1
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We…
Low Depth Quantum Simulation of Electronic Structure
Ryan Babbush, Nathan Wiebe, Jarrod McClean +3
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode t…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
Gaussian-based coupled-cluster theory for the ground state and band structure of solids
James McClain, Qiming Sun, Garnet Kin-Lic Chan +1
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. W…