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Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Susi Lehtola, Lucas Visscher, Eberhard Engel
We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article "Efficient implementation of the superposition of atomic potentials initial guess f…
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…
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 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…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
Fabien Tran, Susi Lehtola, Stefano Pittalis +1
Density functional theory has become the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, biochemistr…