69 citations · 98 across the 2 of their papers we have counts for
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Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
Polarized Gaussian basis sets from one-electron ions
Susi Lehtola
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions …
On the accurate reproduction of strongly repulsive interatomic potentials
Susi Lehtola
Knowledge of the repulsive behavior of potential energy curves at is necessary for understanding and modeling irradiation processes of practical interest. is…
An overview of self-consistent field calculations within finite basis sets
Susi Lehtola, Frank Blockhuys, Christian Van Alsenoy
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density…
Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals
Susi Lehtola
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description…
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus +3
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulatio…