freud: Powerful, Efficient Trajectory Analysis in Scientific Python
Bradley D. Dice
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
A High-Performance Hybrid Monte Carlo / Molecular Dynamics Framework For GROMACS
Pascal T. Merz
Introduction
QForte: A quantum computer simulator and algorithms library for molecular simulation
Nicholas H. Stair
Background
The ELSI Infrastructure for Scalable Electronic Structure Theory
Victor Yu
The O(N3) Kohn-Sham Eigenproblem
Efficient implementation of ADC for ionization and electron attachment in molecules
Samragni Banerjee
Introduction Accurate computations of ionization potential (IP) and electron attachment (EA) are important for predicting properties of molecules and mate...