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physics.comp-ph2024
Spectral scheme for atomic structure calculations in density functional theory
Sayan Bhowmik, John E. Pask, Andrew J. Medford +1
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation o…
physics.comp-ph2024
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
Lucas R. Timmerman, Shashikant Kumar, Phanish Suryanarayana +1
We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the…