1.2k citations · 2.7k across the 53 of their papers we have counts for
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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.comp-ph2021★ 13 cited
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
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…