1.2k citations · 2.7k across the 53 of their papers we have counts for
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A call to arms: making the case for more reusable libraries
Susi Lehtola
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since…
Importance profiles. Visualization of atomic basis set requirements
Susi Lehtola
Recent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical refere…
Reproducibility of density functional approximations: how new functionals should be reported
Susi Lehtola, Miguel A. L. Marques
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in p…
Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
Hugo Åström, Susi Lehtola
Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structure of atoms and molecules. However, the vast majority of molecular stud…
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…
Automatic Generation of Accurate and Cost-efficient Auxiliary Basis Sets
Susi Lehtola
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calcu…
On the accuracy of a recent regularized nuclear potential
Susi Lehtola
F. Gygi recently suggested an analytic, norm-conserving, regularized nuclear potential to enable all-electron plane-wave calculations [J. Chem. Theory Comput. 2023, 19, 1300--1309]…
Meta-GGA density functional calculations on atoms with spherically symmetric densities in the finite element formalism
Susi Lehtola
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient…
Atomic electronic structure calculations with Hermite interpolating polynomials
Susi Lehtola
We have recently described the implementation of atomic electronic structure calculations within the finite element method with numerical radial basis functions of the form $χ_μ(r)…