2 papers
cond-mat.mtrl-sci2026
Towards "on-demand" van der Waals epitaxy with adaptive ensemble sampling atomistic workflows
Soumendu Bagchi, Ankita Biswas, Prasanna V. Balachandran +2
Traditional approaches to achieve targeted epitaxial growth involves exploring a vast parameter space of thermodynamical and kinetic drivers (e.g., temperature, pressure, chemical…
cond-mat.mtrl-sci2026
pyRMG: A Framework for High-Throughput, Large-Cell DFT Calculations on Supercomputers
R. J. Morelock, S. Bagchi, E. L. Briggs +3
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousa…