2 papers
cond-mat.mtrl-sci2022
A basic electro-topological descriptor for the prediction of organic molecule geometries by simple machine learning
Carlos Manuel de Armas-Morejón, Ask Hjorth Larsen, Luis A. Montero-Cabrera +2
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformatio…
physics.comp-ph2012
A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations
Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira +5
We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an es…