45 citations · 67 across the 5 of their papers we have counts for
5 papers
Towards understanding flexoelectricity at the nanoscale
David Codony, Phanish Suryanarayana, Irene Arias
We review the authors' recent works on flexoelectricity at the nanoscale [arXiv:2010.01747, arXiv:2010.13899], while emphasizing the role of continuum mechanics in interpreting the…
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
Abhiraj Sharma, Alfredo Metere, Phanish Suryanarayana +3
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and…
Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Qimen Xu, Xin Jing, Boqin Zhang +2
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute…
Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Kaushik Bhattacharya, Vikram Gavini, Michael Ortiz +2
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects…
Augmented Lagrangian formulation of Orbital-Free Density Functional Theory
Phanish Suryanarayana, Deepa Phanish
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we re…