PerQueue: managing complex and dynamic workflows.

Workflow managers play a critical role in the efficient planning and execution of complex workloads. A handful of these already exist within the world of computational materials discovery, but their dynamic capabilities are somewhat lacking. The PerQueue workflow manager is the answer to this need.

Understanding Pressure Effects on Structural, Optical, and Magnetic Properties of CsMnF and Other 3d Compounds.

The pressure dependence of structural, optical, and magnetic properties of the layered compound CsMnF are explored through first-principles calculations. The structure at ambient pressure does not arise from a Jahn-Teller effect but from an orthorhombic instability on MnF units in the tetragonal parent phase, while there is a 4/ → 4 structural phase transition at = 40 GPa discarding a spin crossover transition from = 2 to = 1. The present results reasonably explain the evolution of spin-allowed d-d transitions under pressure, showing that the first transition undergoes a red-shift under pressure following the orthorhombic distortion in the layer plane.

Electron-vibrational renormalization in fullerenes through and machine learning methods.

The effect of nuclear vibrations on the electronic eigenvalues and the HOMO-LUMO gap is known for several kinds of carbon-based materials, like diamond, diamondoids, carbon nanoclusters, carbon nanotubes and others, like hydrogen-terminated oligoynes and polyyne. However, it has not been widely analysed in another remarkable kind which presents both theoretical and technological interest: fullerenes. In this article we present the study of the HOMO, LUMO and gap renormalizations due to zero-point motion of a relatively large number (163) of fullerenes and fullerene derivatives.

Strain-Phonon Cooperation as a Necessary Ingredient to Understand the Jahn-Teller Effect in Solids.

Spatial degeneracy is the cause of the complex electronic, geometrical, and magnetic structures found in a number of materials whose more representative example is KCuF. In the literature the properties of this lattice are usually explained through the Kugel--Khomskii model, based on superexchange interactions. Here we provide rigorous theoretical and computational arguments against this view proving that structural and magnetic properties essentially arise from electron-vibration (vibronic) interactions.

Correction: Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg-S Cathode Materials and Their Decomposition Products.

[This corrects the article DOI: 10.1021/acs.chemmater.