MolSSI Software Scientist: Dr. Sina Moestafanejad

Dr. Sina Mostafanejad, the only former MolSSI Software Fellow to have joined the Software Scientist ranks, was born in Sari, the green capital city of a northern Iranian province near the Caspian Sea known, in part, for citrus production. All five members of Sina’s family are professional multi-talented athletes and artists: his mother excelled in women’s javelin, while his father was an international soccer referee as well as a successful calligrapher and painter on the national scene. His brother and sister are both successful professional body builders and amateur guitar players. So, in this sense, the stage was set for Sina to become the black sheep of the family by becoming a scientist.

Sina’s affinity for computers began as a young boy when MS-DOS and complementary NT environments were the dominant operating systems on server computers, and bootable floppy disks were the currency of the computer business. As a teenager during summer breaks, Sina found himself in various computer shops installing operating systems, selling games, and repairing iconic Pentium desktop cases for the needy.

Sina is also an accomplished musician; he took up the violin as a teenager and dreamed of a solo career in music—and for a while played professionally. His goal of pursuing music as a way of life, however, met with some opposition from his parents, which brought to mind his earlier love of computers and science.  After earning his undergrad in general chemistry, his “serious academic career” started when he was invited to several national and international chemistry Olympiads where he routinely medaled. This recognition led to an invitation to the Iranian Chemistry Congress in Hamadan where he became a member of Iran’s National Elites Foundation that ultimately funded his master’s and PhD studies—the former at the University of Tehran. There, he focused on the fundamental aspects of Density Functional Theory and its applications in the calculation of magnetic properties of endohedral metallofullerenes. He was also involved in the study of low-lying electronic states of metal hydride diatomic molecules such as MgH via high-precision ab initio methods under supervision of Alireza Shayesteh. After completing his master’s from University of Tehran in Theoretical Nanochemistry, he left the country to explore the world to gain new insights and experiences in his field of study and “learn from the best of the best.”

Sina then joined the Australian National University (ANU) where he earned his second M.Sc. in Theoretical Quantum Chemistry, during which time he established a close friendship with Hamish Macarthur-Onslow, was one of the three IT personnel at the Research School of Chemistry. Hamish inspired and engaged Sina in many of his side projects such as woodworking, gardening, and amateur photography. Sina was inspired by Australia—its vistas, wildlife, and people.  The Japanese Gardens at Cowra (about 250 miles west of Sydney and pictured here) became a favorite destination. Sina’s affinity for the MolSSI’s mascot elephant-turned security guard, MolPhy, comes naturally.  He is also pictured here with Emily, a rescue kangaroo, and one of the country’s iconic koalas.

At ANU under the supervision of Prof. Peter Gill, Sina developed analytical mathematical models for solving Schrödinger equations for small molecules with high precision. Further challenged by the limitations of high-precision models to small systems, he became motivated to overcome these challenges. Serendipitously, a manuscript from the Eugene DePrince group at Florida State University on this topic sparked his decision to join his group as a Ph.D. candidate. Sina devoted his Ph.D. research toward developing reduced density matrix-based models for strongly correlated electrons that can deliver efficient and accurate computational methods for large-scale systems. During his Ph.D. studies he became involved with software development with PSI4 and QChem, later developing his quantum chemistry software package (OpenRDM), which was supported by both seed and investment fellowships from the MolSSI.

We are fortunate that Sina decided to rejoin the MolSSI team in August 2020, this time as a Software Scientist, to share his expertise in electronic structure theory and software development with his MolSSI colleagues, the Software Fellows, and with the rest of the scientific computing and molecular science communities. He is currently collaborating with MolSSI Software Scientists, Doaa Altarawy and Ben Pritchard, on the Machine Learning Dataset Repository and QCArchive projects, respectively. Furthermore, he is developing heterogeneous parallelization CUDA programming tutorials for NVIDIA GPUs which will be presented in three beginner, intermediate, and advanced levels on the MolSSI’s educational resources website.

Now having recovered from his Ph.D. studies, Sina is getting back to his life’s passion:  Mathematics and Music. Since 2019, he has become a member of the Society for Mathematics and Computation in Music. He hopes that the current pandemic will be over soon so that everyone can find the opportunity to travel freely around the world “while exploring it for new discoveries and life experiences.”