Previous Software Fellows

Chuck Witt

Princeton University

2019 Software Fellow

Adviser: Prof. Emily Carter

MolSSI Software Mentor: Drs. Doaa Altarawy and Matthew Welborn

Development of new horizons for orbital-free density functional theory"

Haoyang Oscar Wu

Massachusetts Institute of Technology

2020 Software Fellow

Adviser: Prof. William H. Green

MolSSI Software Mentor: Dr. Sina Mostafanejad

Development of self-improving software that automatically predicts the chemical stability and model the radical oxidative degradation kinetics of active pharmaceutical ingredients in the solution"

Jing Yang

University of Pennsylvania

2018 Software Fellow

Adviser: Prof. Andrew Rappe

MolSSI Software Mentor: Dr. Taylor Barnes

Development of a ‘multi-functional’ optimized pseudopotential generator for accurate prediction of solids properties in density functional theory simulations"

Yuan Yao

Cornell University

2020-2021 Software Fellow

Adviser: Prof. Cyrus Umrigar

MolSSI Software Mentor: Dr. Benjamin Pritchard

Improving basis set convergence in the semistochastic heatbath configuration interaction (SHCI) method"

Victor Yu

Duke University

2019-2021 Software Fellow

Adviser: Prof. Volker Blum

MolSSI Software Mentor: Dr. Jonathan Moussa

Development of an open source software interface bridging electronic structure code to high-performance eigensolvers and density matrix solvers"

Boyi Zhang

University of Georgia

2017-2019 Software Fellow

Adviser: Prof. Fritz Schaefer

MolSSI Software Mentor: Drs Doaa Altarawy and Taylor Barnes

Development of a unified software platform that effectively implements various adaptive Quantum Mechanics/Molecular Mechanics (QM/MM) methods"

Jun Zhang

University of Illinois

2017 Software Fellow

Adviser: Prof. So Hirata

MolSSI Software Mentor: Dr. Bejnamin Pritchard

Development of Ab initio quantum chemical calculations of periodic solids using Monte Carlo algorithms"

Ivy Zhang

Memorial Sloan Kettering Cancer Center

2020 Software Fellow

Adviser: Prof. John Chodera

MolSSI Software Mentor: Dr. Levi Naden

Design of SARS-CoV-2 antibodies using free energy calculations"