86 citations · 174 across the 29 of their papers we have counts for
4 papers · 1 filter
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
Tian Tian, Lucas R Timmerman, Shashikant Kumar +3
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations…
Fitting micro-kinetic models to transient kinetics of temporal analysis of product reactors using kinetics-informed neural networks
Dingqi Nai, Gabriel S. Gusmão, Zachary A. Kilwein +2
The temporal analysis of products (TAP) technique produces extensive transient kinetic data sets, but it is challenging to translate the large quantity of raw data into physically…
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…
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…