J. Pask

activity

19992026

most citedLithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics

210 citations · 1k across the 42 of their papers we have counts for

collaborators

Showing 2017 · physics.comp-phShow all

2 papers · 2 filters

physics.comp-ph2017

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

Amartya S. Banerjee, Lin Lin, Phanish Suryanarayana +2

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In…

physics.comp-ph2017★ 66 cited

SQDFT: Spectral Quadrature method for large-scale parallel $O (N)$ Kohn-Sham calculations at high temperature

Phanish Suryanarayana, Phanisri P. Pratapa, Abhiraj Sharma +1

We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for $O (N)$ Kohn-Sham Density Functional Theory (DFT) calculations at high t…

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature

SQDFT: Spectral Quadrature method for large-scale parallel $O (N)$ Kohn-Sham calculations at high temperature