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Spatial contributions to nuclear magnetic shieldings
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast +3
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation…
Benchmarking magnetizabilities with recent density functionals
Susi Lehtola, Maria Dimitrova, Heike Fliegl +1
We have assessed the accuracy for magnetic properties of a set of 51 density functional approximations, including both recently published as well as already established functionals…
Meta-local density functionals: a new rung on Jacob's ladder
Susi Lehtola, Miguel A. L. Marques
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is pa…
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Polarized Gaussian basis sets from one-electron ions
Susi Lehtola
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions …