Showing 1–14 of 14 results
/ Date/ Name
Nov 6, 20234-component Relativistic Calculations in a Multiwavelet Basis with Improved ConvergenceOct 3, 2024Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based MethodsNov 4, 2022Cavity-free continuum solvation: implementation and parametrization in a multiwavelet frameworkOct 3, 2022The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling propertiesFeb 13, 2024VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets RepresentationMay 13, 2024Multiresolution of the one dimensional free-particle propagator. Part 1: ConstructionFeb 3, 2017The Elephant in the Room of Density Functional Theory CalculationsApr 17, 2025Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy CalculationsMar 13, 2025Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRGMar 27, 2019Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous SolutionsOct 3, 2023Scalar relativistic effects with Multiwavelets: Implementation and benchmarkApr 16, 2018PCMSolver: an Open-Source Library for Solvation ModelingSep 28, 2023Full Breit Hamiltonian in the Multiwavelets FrameworkJun 15, 2025Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems