20 citations · 33 across the 14 of their papers we have counts for
14 papers
Ab initio study of flexoelectricity in MXene monolayers
Shashikant Kumar, Zixi Zhang, Phanish Suryanarayana
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their tw…
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…
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
Abhiraj Sharma, Shashikant Kumar, Phanish Suryanarayana
We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions des…
Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy
Shashikant Kumar, John E. Pask, Phanish Suryanarayana
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model b…
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…
On-the-fly machine learned force fields for the study of warm dense matter: application to diffusion and viscosity of CH
Shashikant Kumar, Xin Jing, John E. Pask +1
We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme bas…