140 citations · 1k across the 66 of their papers we have counts for
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physics.comp-ph2018★ 16 cited
On the calculation of the stress tensor in real-space Kohn-Sham Density Functional Theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local f…
physics.comp-ph2018
Discrete discontinuous basis projection method for large-scale electronic structure calculations
Qimen Xu, Phanish Suryanarayana, John E. Pask
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that mus…
physics.comp-ph2018★ 14 cited
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local…