Implicit self-consistent electrolyte model in plane-wave density-functional theory — mentioned by plus

Fri, 05 Jan 2018 16:40:41 GMT

> ionization was sadly impossible in the code, as the repeated volume of supercells made any unbalanced charge effectively infinite. I came up with some ways to handle this, but we lacked computer power for that. Calculations of charged periodic systems are possible through the use of Ewald summation techniques (or particle mesh Ewald/related techniques). It basically introduces a homogeneous neutralizing background charge, which is unphysical and makes it so that a the total energy of a charged particle in a box converges to the "true" result as a function of 1/volume. This is applicable to…

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Implicit self-consistent electrolyte model in plane-wave density-functional theory · HackerPapers discussions

Implicit self-consistent electrolyte model in plane-wave density-functional theory — mentioned by plus