Electronic structure regulation of cobalt oxide clusters for promoting photocatalytic hydrogen evolution

Photocatalysis for water decomposition under solar light is a promising route to produce clean hydrogen energy. Although both single atom catalysts (SACs) and atomic cluster catalysts are effective ways to...

Эмиссионные спектры молекулярных газов CHF-=SUB=-3-=/SUB=-, CCl-=SUB=-2-=/SUB=-F-=SUB=-2-=/SUB=-, SF-=SUB=-6-=/SUB=- в диапазоне 3-20 nm при импульсном лазерном возбуждении с использованием различных газовых струй в качестве мишеней

The article considers the results of studies of the emission spectra of CHF3, CCl2F2, SF6 upon excitation by pulsed laser radiation. We used Nd:YAG laser, λ = 1064 nm, τ = 5 ns, and Epulse = 0.8 J. The spectral range of 3-20 nm was studied. We used capillary and supersonic conical nozzles with dcrit = 145 μm, 2α = 12o, L = 5 mm, and dcrit = 450 μm, 2α = 11o, L = 5 mm to form an atomic cluster beam. The emission spectra for various gas targets were obtained, the obtained spectra were deciphered, and the ions emitting in this spectral range were determined. We observed that with increasing particle concentration in the zone of laser spark, the radiation intensity increases. In this case, the intensity of ion lines with high degrees of ionization increases faster.

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

We demonstrate that fast and accurate linear force fields can be built for molecules using the Atomic Cluster Expansion (ACE) framework. The ACE models parametrize the Potential Energy Surface in terms of body ordered symmetric polynomials making the functional form reminiscent of traditional molecular mechanics force fields. We show that the 4 or 5-body ACE force fields improve on the accuracy of the empirical force fields by up to a factor of 10, reaching the accuracy typical of recently proposed machine learning based approaches. We not only show state of the art accuracy and speed on the widely used MD17 and ISO17 benchmark datasets, but also go beyond RMSE by comparing a number of ML and empirical force fields to ACE on more important tasks such as normal mode prediction, high temperature molecular dynamics, dihedral torsional profile prediction and even bond breaking. We also demonstrate the smoothness, transferability and extrapolation capabilities of ACE on a new challenging benchmark dataset comprising a potential energy surface of a flexible drug-like molecule.

Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.