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
Showing 2020 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2020★ 32 cited
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…
physics.chem-ph2020★ 103 cited
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…
physics.chem-ph2020★ 9 cited
Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster
Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford +1
We present a detailed discussion of our novel diagrammatic coupled cluster Monte Carlo (diagCCMC) [Scott et al. J. Phys. Chem. Lett. 2019, 10, 925]. The diagCCMC algorithm performs…