8 citations · 22 across the 8 of their papers we have counts for
3 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…
Multiresolution of the one dimensional free-particle propagator. Part 1: Construction
Evgueni Dinvay, Yuliya Zabelina, Luca Frediani
The free-particle propagator, a key operator in various algorithms for simulating the time evolution of the Schrödinger equation, is studied. A multiscale approximation of this pro…
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…