1.2k citations · 2.7k across the 53 of their papers we have counts for
5 papers · 2 filters
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…
CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
Daniel S. Levine, Diptarka Hait, Norm M. Tubman +3
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be perfo…
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…