140 citations · 1k across the 66 of their papers we have counts for
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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…
Real-space Hubbard-corrected density functional theory
Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and s…
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
Boqin Zhang, Shikhar Shah, John E. Pask +2
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of t…
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
Xin Jing, Abhiraj Sharma, John E. Pask +1
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional the…