Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used semilocal DFAs. However, the computational bottleneck of hybrid DFAs is the evaluation of the non-local exact exchange contribution, which is the limiting factor for the application of the method for large-scale simulations. In this work, we present a drastically optimized resolution-of-identity-based real-space implementation of the exact exchange evaluation for both non-periodic and periodic boundary conditions in the all-electron code FHI-aims, targeting high-performance central processing unit (CPU) compute clusters.

Thickening of T₁ Precipitates during Aging of a High Purity Al⁻4Cu⁻1Li⁻0.25Mn Alloy.

The age hardening response of a high-purity Al⁻4Cu⁻1Li⁻0.25Mn alloy (wt. %) during isothermal aging without and with an applied external load was investigated.

Assessing the amorphousness and periodicity of common domain boundaries in silica bilayers on Ru(0 0 0 1).

Domain boundaries are hypothesized to play a role in the crystalline to amorphous transition. Here we examine domain boundary structures in comparison to crystalline and amorphous structures in bilayer silica grown on Ru(0 0 0 1). Atomically resolved scanning probe microscopy data of boundaries in crystalline bilayer films are analyzed to determine structural motifs.

A novel catalyst for synthesis of styrene: carbon nanofibers immobilized on activated carbon.

Carbon NanoFibers (CNFs) with hierarchically structure have been immobilized onto Activated Carbon (AC) by impregnation with an aqueous solution of Fe(CH3COO)2, reduction and subsequent chemical vapor decomposition of ethylene. The morphology of the CNFs can be modulated by adjusting the pH of the Fe(CH3COO)2 solution used for impregnating the AC. A stable yield of 35% in the oxidative dehydrogenation of ethylbenzene to styrene was obtained at a temperature of 673 K, around 200 K lower than the current industrial process.