This paper describes a method for calculating short-range magnetic order in itinerant magnets. An energy and an entropy are assigned to configurations of the magnetization. The energy comes from the electronic structure and the entropy from the number of configurations satisfying constraints on the short-range order.

By using density functional theory on [FeFe]-hydrogenase mimics we deconvolute the function of pendant amine bases in proton transfer to and from the metal center. By dividing the high free energy barrier into one high enthalpy-low entropy barrier and one with a low enthalpy-high entropy, a lower free energy barrier is reached.

We discuss differences in simulation results that arise between the use of either the thermal energy or the entropy as an independent variable in smoothed particle hydrodynamics (SPH). In this context, we derive a new version of SPH that, when appropriate, manifestly conserves both energy and entropy if smoothing lengths are allowed to adapt freely to the local mass resolution. To test various ...

The language of entropy is examined for consistency with its mathematics and physics, and for its efficacy as a guide to what entropy means. Do common descriptors such as disorder, missing information, and multiplicity help or hinder understanding? Can the language of entropy be helpful in cases where entropy is not well defined? We argue in favor of the descriptor spreading, which entails spac...