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physics.comp-ph2026
Automatic generation of exchange-correlation response kernels
Susi Lehtola
Computing density-functional response properties requires contracting derivatives of the exchange--correlation (xc) energy with perturbed densities on a grid. While the xc function…
physics.comp-ph2026
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…
physics.comp-ph2026
Real Quantum Chemistry With Complex Orbitals
Hugo Åström, Susi Lehtola
We follow up our study of basis set truncation errors for atoms in magnetic fields [Åström and Lehtola, J. Phys. Chem. A, 2023, 127, 10872]. Our previous study employed an approxim…