26 citations · 30 across the 2 of their papers we have counts for
5 papers · 1 filter
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen +5
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane…
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
Anders Brakestad, Stig Rune Jensen, Christian Tantardini +6
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic ef…
Full Breit Hamiltonian in the Multiwavelets Framework
Christian Tantardini, Roberto Di Remigio Eikås, Magnar Bjørgve +2
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of -elements and other strongly correlated materials that are present only as powd…
The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling properties
Peter Wind, Magnar Bjørgve, Anders Brakestad +4
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and…