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physics.comp-ph2025★ 2 cited
Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
Hugo Åström, 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…
physics.comp-ph2025★ 7 cited
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…
physics.comp-ph2025★ 19 cited
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…