Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene.

The random-phase approximation (RPA) includes a subset of higher than second-order correlation-energy contributions, but stays in the same complexity class as the second-order Møller-Plesset perturbation theory (MP2) in both Gaussian-orbital and plane-wave codes. This makes RPA a promising ab initio electronic structure approach for the binding energies of molecular crystals. Still, some issues stand out in practical applications of RPA.

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets.

The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed up plane-wave basis set electronic structure calculations. However, PAW involves approximations, and it is thus important to understand how they affect the results. Tests of the precision of PAW data sets often use the properties of isolated atoms or atomic solids.

Cryogenic vacuum valve with actuation times down to 50 ms.

We have conceived, built, and operated a cryogenic vacuum valve with opening and closing times as short as 50 ms that can be used in strong magnetic fields and across a broad range of duty cycles. It is used to seal a cryogenic Penning trap at liquid-helium temperature for long-term storage of highly charged ions in a vacuum better than 10-15 hPa from a room-temperature ion beamline at vacuum conditions around 10-9 hPa. It will significantly improve any experiment where a volume at the most extreme vacuum conditions must be temporarily connected to a less demanding vacuum during repeated experimental cycles.

Magnetically Induced Binary Ferrocene with Oxidized Iron.

Ferrocene is perhaps the most popular and well-studied organometallic molecule, but our understanding of its structure and electronic properties has not changed for more than 70 years. In particular, all previous attempts of chemically oxidizing pure ferrocene by binding directly to the iron center have been unsuccessful, and no significant change in structure or magnetism has been reported. Using a metal organic framework host material, we were able to fundamentally change the electronic and magnetic structure of ferrocene to take on a never-before observed physically stretched/bent high-spin Fe(II) state, which readily accepts O from air, chemically oxidizing the iron from Fe(II) to Fe(III).