arXiv subjects

Gabriel A. Gerez S.

Publications and source records attributed to Gabriel A. Gerez S..

3 recordsLinked to original sources

arXiv2024

VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation

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 waves. In addition to their numerical advantages (high precision, locality, fast algorithms for operator application, linear scaling with respect to system size, to mention a few) they provide a framework which narrows the gap between the theoretical formalism of the fundamental equations and the practical implementation in a working code. This realization led us to the development of the Python library called VAMPyR, (Very Accurate Multiresolution Python Routines). VAMPyR encodes the binding to a C++ library for Multiwavelet calculations (algebra, integral and differential operator application) and exposes the required functionality to write simple Python code to solve among others, the Hartree--Fock equations, the generalized Poisson Equation, the Dirac equation and the time-dependent Schrödinger equation up to any predefined precision. In this contribution we will outline the main features of Multiresolution Analysis using multiwavelets and we will describe the design of the code. A few illustrative examples will show the code capabilities and its interoperability with other software platforms.

physics.chem-ph↗

arXiv2023

Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework

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 precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find very good correlation of the polarization energies computed for the Minnesota solvation database.

physics.chem-ph↗

arXiv2022

The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling properties

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 several benchmark calculations. Systems comprising more than a thousand orbitals are investigated at the HF level of theory, with an emphasis on scaling properties. With our design, terms which formally scale quadratically with the system size, in effect have a better scaling because of the implicit screening introduced by the inherent adaptivity of the method: all operations are performed to the requested precision, which serves the dual purpose of minimizing the computational cost and controlling the final error precisely. Comparisons with traditional Gaussian-type orbitals based software, show that MRChem can be competitive with respect to performance.

physics.chem-ph↗