133 citations · 220 across the 5 of their papers we have counts for
5 papers
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…
Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Gabriel A. Gerez S., Roberto Di Remigio Eikås, Stig Rune Jensen +2
We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent…
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti +2
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the co…
PCMSolver: an Open-Source Library for Solvation Modeling
Roberto Di Remigio, Arnfinn Hykkerud Steindal, Krzysztof Mozgawa +3
PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program…
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen, Santanu Saha, José A. Flores-Livas +4
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with…