466 citations · 2.4k across the 48 of their papers we have counts for
3 papers · 2 filters
Range-separated density-functional theory applied to the beryllium dimer and trimer
Peter Reinhardt, Julien Toulouse, Andreas Savin
The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provide…
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner, Barthélémy Pradines, Anthony Ferté +3
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define…
Probabilistic performance estimators for computational chemistry methods: the empirical cumulative distribution function of absolute errors
Pascal Pernot, Andreas Savin
Benchmarking studies in computational chemistry use reference datasets to assess the accuracy of a method through error statistics. The commonly used error statistics, such as the…