Previous Software Fellows

Ryan J. DiRisio

University of Washington

2020 Software Fellow

Adviser: Prof. Anne B. McCoy

MolSSI Software Mentor: Dr. Jonathan Moussa

Development of an open source, general-purpose Diffusion Monte Carlo software suited for high-performance computing environments to study vibrational problems"

Emiliano Deustua

Michigan State University

2018-2020 Software Fellow

Adviser: Prof. Piotr Piecuch

MolSSI Software Mentor: Dr. Johnathan Moussa

Coupled-cluster software using moment expansions and stochastic wave function sampling"

Bradley Dice

University of Michigan

2019-2020 Software Fellow

Adviser: Prof. Sharon C. Glotzer

MolSSI Software Mentor: Dr. Doaa Altarawy

Developing powerful, parallel analysis tools for studies of soft matter, nanoparticles, and colloidal self-assembly

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”