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 permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed ...

We have implemented a self-consistent feld solver for Hartree–Fock calculations, by making use of Multiwavelets and Multiresolution Analysis. We show how such a solver is inherently a preconditioned steepest descent method and therefore a good starting point for rapid convergence. A distinctive feature of our implementation is the absence of any reference to the kinetic energy operator. This is ...

This thesis presents VAMPyR, an advancement in quantum chemistry that significantly mitigates the challenges inherent in high-precision computational methods. By providing a Python interface to the multiwavelet-based functionalities of MRCPP, VAMPyR enables a more intuitive, accessible, and efficient approach to quantum chemical calculations, reducing the complexity traditionally encountered with ...