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
9 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…
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…
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…
How good are recent density functionals for ground and excited states of one-electron systems?
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary c…
Many recent density functionals are numerically ill-behaved
Susi Lehtola, Miguel A. L. Marques
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density f…
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…