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Niraj K Nepal

Carnegie Mellon University
Pittsburgh Supercomputing Center
Education
PhD in Physics
Profile

Niraj earned his Ph.D. in Physics from Temple University, USA, in 2020, following his MS and BS degrees in Physics from Tribhuvan University, Nepal. He worked as a Postdoctoral Researcher at Temple University from 2020 to 2021 and at Ames National Laboratory from 2022 to 2024. In January 2025, he joined the Pittsburgh Supercomputing Center (PSC) as a scientist.

Research

Computational Materials Science, Quantum Computing, Machine Learning, and HPC

Most Cited Publications

1. Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories, JP Perdew, A Ruzsinszky, J Sun, NK Nepal, AD Kaplan Proceedings of the National Academy of Sciences 118 (4), e2017850118 (2021)

2. Stretched or noded orbital densities and self-interaction correction in density functional theory, C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ... The Journal of Chemical Physics 150 (17) (2019)

3. First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides, NK Nepal, L Yu, Q Yan, A Ruzsinszky Physical Review Materials 3 (7), 073601 (2019)

4. Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons, H Tang, B Neupane, S Neupane, S Ruan, NK Nepal, A Ruzsinszky Scientific reports 12 (1), 3008 (2022)

5. Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations, B Neupane, H Tang, NK Nepal, S Adhikari, A Ruzsinszky Physical Review Materials 5 (6), 063803 (2021)

Recent Publications

1. BaCu4/3Si2/3P2 and BaCu2–(x+y)ZnxSiyP2: Expanding the Semiconducting Landscape in the ThCr2Si2-Type Family, A Sarkar, NK Nepal, Y Coban, A Pike, S Harycki, G Viswanathan, ..., Inorganic Chemistry 64 (28), 14324-14335 (2025)

2. Design and predict tetragonal van der Waals layered quantum materials of MPd5I2 (M=Ga, In and 3d transition metals), NK Nepal, TJ Slade, JM Blawat, A Eaton, JC Palmstrom, BG Ueland, ..., npj 2D Materials and Applications 9 (1), 15 (2025)

3. Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds, NK Nepal, LL Wang, arXiv preprint arXiv:2409.18441 (2024)

4. HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations, NK Nepal, PC Canfield, LL Wang, Computational Materials Science 244, 113247 (2024)

5. First-order structural phase transition at low temperature in and its rapid enhancement with pressure, A Sapkota, TJ Slade, S Huyan, NK Nepal, JM Wilde, N Furukawa, ..., Physical Review B 110 (2), 024112 (2024) 6. Origin of charge density wave in topological semimetals SrAl4 and EuAl4, LL Wang, NK Nepal, PC Canfield, Communications Physics 7 (1), 111 (2024)