13 papers
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…
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…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
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…
Reaching precise proton affinities in non-Born-Oppenheimer calculations
Luukas Nikkanen, Susi Lehtola
An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method i…