8 citations · 13 across the 4 of their papers we have counts for
6 papers · 1 filter
libwignernj: a reusable C/C++/Fortran/Python library for exact Wigner symbols and related coefficients
Susi Lehtola
We describe libwignernj, a freely available, BSD-licensed library that evaluates Wigner 3j, 6j, and 9j symbols, Clebsch--Gordan, Racah , and Fano coefficients, and Gaunt coe…
Real Quantum Chemistry With Complex Orbitals
Hugo à ström, Susi Lehtola
We follow up our study of basis set truncation errors for atoms in magnetic fields [à ström and Lehtola, J. Phys. Chem. A, 2023, 127, 10872]. Our previous study employed an approx…
Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
Hugo à ström, Susi Lehtola
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typic…
OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
Susi Lehtola, Lori A. Burns
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open…
Repulsive interatomic potentials calculated at three levels of theory
Kai Nordlund, Susi Lehtola, Gerhard Hobler
The high-energy repulsive interaction between nuclei at distances much smaller than the equilibrium bond length is the key quantity determining the nuclear stopping power and atom…
Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
Jacek Kobus, Susi Lehtola
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF progr…