289 citations
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Showing 2021 · physics.chem-phShow all
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physics.chem-ph2021★ 52 cited
DQC: a Python program package for Differentiable Quantum Chemistry
Muhammad F. Kasim, Susi Lehtola, Sam M. Vinko
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removin…
physics.chem-ph2021★ 41 cited
Straightforward and accurate automatic auxiliary basis set generation for molecular calculations with atomic orbital basis sets
Susi Lehtola
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gauss…