Algorithm for Molecular Dynamics Simulations of Spin Liquids

Parallel algorithm for spin and spin-lattice dynamics simulations.

To control numerical errors accumulated over tens of millions of time steps during the integration of a set of highly coupled equations of motion is not a trivial task. In this paper, we propose a parallel algorithm for spin dynamics and the newly developed spin-lattice dynamics simulation [P. W. Ma, Phys. Rev. B 78, 024434 (2008)]. The algorithm is successfully tested in both types of dynamic ...

Homogenous mixing of ionic liquids: molecular dynamics simulations.

Binary mixtures of room temperature ionic liquids (IL) with a common cation were investigated using atomistic molecular dynamics (MD) simulations. Two different binary ILs, viz., [C4mim][PF6]-[C4mim][Cl] and [C4mim][PF6]-[C4mim][BF4], were studied with varying fractions of either anion. The coordination environment of an anion around the cation is altered in the presence of another type of anio...

First-Principles Molecular Dynamics Simulations of Liquids and Solvent Effects

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Diffusion in liquids from molecular dynamics simulations | QuantumWise 2017 Documentation

Chapter 4 Molecular Dynamics Simulations Adapted from : “ Computer Simulations of Liquids ”