289 citations
- University of HelsinkiFI9 papers
- Virginia TechUS8 papers
- Duke UniversityUS4 papers
- Institut de Ciència de Materials de BarcelonaES3 papers
- Lawrence Berkeley National LaboratoryUS3 papers
- University of California, BerkeleyUS3 papers
- University of CambridgeGB3 papers
- Barcelona Supercomputing CenterES2 papers
- European Bioinformatics InstituteGB2 papers
- Forschungszentrum JülichDE2 papers
- Martin Luther University Halle-WittenbergDE2 papers
- Oak Ridge National LaboratoryUS2 papers
6 papers · 1 filter
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…
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…
Model selection in atomistic simulation
Jonathan E. Moussa
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection ca…
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)…