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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

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Showing 2018Show all

2 papers · 1 filter

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★ 13 cited

Orbital-enriched Flat-top Partition of Unity Method for the Schrödinger Eigenproblem

Clelia Albrecht, Constanze Klaar, John E. Pask +3

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element meth…