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20032026
most citedAccurate and efficient algorithm for Bader charge integration

2.1k citations · 2.6k across the 19 of their papers we have counts for

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Showing 2016 · cond-mat.stat-mechShow all

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cond-mat.stat-mech2016

Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach

Dallas R. Trinkle

A general solution for vacancy-mediated diffusion in the dilute-vacancy/dilute-solute limit for arbitrary crystal structures is derived from the master equation. A general numerica…