Previous Software Fellows
Sebastian Dick
Stony Brook University
2019-2021 Software Fellow
Adviser: Prof. Marivi Fernandez-Serra
MolSSI Software Mentor: Dr. Sam Ellis
(a) “Improving electronic structure calculations with the help of machine learning”; and (b) ”Development of an open source library for machine learned density functionals"
Cody Drisko
University of Notre Dame
Adviser: Prof. J. Daniel Gezelter
MolSSI Software Mentor:
“Increasing the accessibility of reverse non-equilibrium molecular dynamics (RNEMD) algorithms for the efficient calculation of select transport properties”
Chenru Duan
Massachusetts Institute of Technology
Advisor: Prof. Heather Kulik
MolSSI Software Mentors: Dr. Jing Chen and Dr. Sina Mostafanejad
“Integrating machine learning in the process of quantum chemistry calculations to improve the efficiency and accuracy for high throughput computation, one of the most vital steps for fruitful materials discovery.”
Pratiksha Gaikwad
University of Florida
2022-23 Software Fellow
Advisor: Prof. Ramon Alain Miranda Quintana
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Developing Flexible Wavefunction Methods to Study Strongly Correlated Systems”
Heta A. Gandhi
University of Rochester
2020-2021 Software Fellow
Adviser: Prof. Andrew D. White
MolSSI Software Mentor: Dr. Jessica A. Nash
“Extending machine learning software to coarse-grained molecular dynamics"
Igor Gayday
Marquette University
2020-2021 Software Fellow
Adviser: Prof. Dmitri Babikov
MolSSI Software Mentor: Dr. Jonathan Moussa
“Development of a program for calculation of coupled rotational-vibrational energy levels and their respective lifetimes of three-atomic (and, potentially, tetra-atomic) systems in hyper-spherical (APH) coordinates"
James R. Gayvert
Boston University
2020-2021 Software Fellow
Adviser: Prof. Ksenia Bravaya
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“Development of an open-source library for the description of metastable electronic states in molecules”
Nadav Geva
Massachusetts Institute of Technology
2017 Software Fellow
Adviser: Prof. Troy Van Voorhis
MolSSI Software Mentor: Dr. Daniel Smith
“Energy transfer between organic semiconductors and emerging low dimensionality materials"
Jason Gibson
University of Florida
2021 Software Fellow
Adviser: Prof. Richard Hennig
MolSSI Software Mentor: Dr. Jessica A. Nash
“Database and API development of proven machine learning models to accelerate material simulations”
Samuel Greene
University of Chicago
2019-2021 Software Fellow
Adviser: Prof. Timothy Berkelbach and Prof. Jonathan Weare
MolSSI Software Mentor: Dr. Benjamin Pritchard
“Developing randomized linear algebra libraries for efficient quantum chemistry calculations”