Randomized Methods for Quantum Chemistry
Samuel M. Greene
Introduction
Welcome to the website for the 2019-2020 MolSSI Software Fellow Projects.
All MolSSI Software Fellows who were funded by the institute July 2019 - June 2020 were invited to contribute posters on their software projects. We hope you enjoy reading about all of the great work these students and post docs are doing as much as we've enjoyed working with them this past year.
Software Fellow Posters
DESPASITO, Quickly Fit MD-Simulation Parameters using Equations of State
Jennifer A. Clark
Introduction
Optimal allocation for Free Energy Calculations
Hannah E. Bruce Macdonald
Introduction
Pattern recognition based framework to characterize order in materials - Focus on block copolymer self assembly
Ankita J. Mukhtyar
Introduction
OpenCAP: An open source package for studying resonances in molecules.
James Gayvert
Motivation Electronic states which are metastable with respect to electron detachment, known as resonances, play central roles in electron-molecule scatterin...