How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to make the linear weights a force field as a force/potential function of the atom pair distance. Consequently, this set of functions is the closest representation of the ab initio forces given the two-body approximation and finite scanning in the configurational space. We validate this approach in amorphous silica. Potentials in the new force field (consisting of tabulated Si-Si, Si-O, and O-O potentials) are significantly softer than existing potentials that are commonly used for silica, even though all of them produce the tetrahedral network structure and roughly similar glass properties. This suggests that those commonly used classical force fields do not offer fundamentally accurate representations of the atomic interaction in silica. The new force field furthermore produces a lower glass transition temperature ($T_g\sim$1800 K) and a positive liquid thermal expansion coefficient, suggesting the extraordinarily high $T_g$ and negative liquid thermal expansion of simulated silica could be artifacts of previously developed classical potentials. Overall, the proposed approach provides a fundamental yet intuitive way to evaluate two-body potentials against ab initio calculations, thereby offering an efficient way to guide the development of classical force fields.Comment: 11 pages, 9 figure

Electric Vehicle Revolution and Implications: Ion Battery and Energy

As record high heat waves sweep globally, global warming (caused by environmental pollution and greenhouse gas emissions) has turned into the primary concern, which put the non-renewable petrochemical energy and fuel vehicles on the chopping block. The development of new energy electric vehicles (EVs) leading by USA, EU and China has the potential to achieve zero-emissions. The innovation technologies of the corresponding rechargeable ion battery play the keys role. Thus, the EVs have profound impact on traditional energy, vehicles industries and the daily life

Ion Hopping and Constrained Li Diffusion Pathways in the Superionic State of Antifluorite Li2O

Li2O belongs to the family of antifluorites that show superionic behavior at high temperatures. While some of the superionic characteristics of Li2O are well-known, the mechanistic details of ionic conduction processes are somewhat nebulous. In this work, we first establish an onset of superionic conduction that is emblematic of a gradual disordering process among the Li ions at a characteristic temperature Tα (~1000 K) using reported neutron diffraction data and atomistic simulations. In the superionic state, the Li ions are observed to portray dynamic disorder by hopping between the tetrahedral lattice sites. We then show that string-like ionic diffusion pathways are established among the Li ions in the superionic state. The diffusivity of these dynamical string-like structures, which have a finite lifetime, shows a remarkable correlation to the bulk diffusivity of the system

A wavelet-nearest neighbor model for short-term load forecasting

Load forecasts of short lead times ranging from an hour to a day ahead are essential for improving the economic efficiency and reliability of power systems. This paper proposes a hybrid model based on the wavelet transform (WT) and the weighted nearest neighbor (WNN) techniques to predict the day ahead electrical load. The WT is used to decompose the load series into deterministic series and fluctuation series that reflect the changing dynamics of data. The two subseries are then separately forecast using appropriately fitted WNN models. The final forecast is obtained by composing the predicted results of each subseries. The hourly electrical load of California and Spanish energy markets are taken as experimental data and the mean absolute percentage error (MAPE), Weekly MAPE (WMAPE) and Monthly MAPE (MMAPE) are computed to evaluate the forecasting performance of the next-day load forecasts. The forecasting efficiency of the proposed model is evaluated using db2, db4, db5 and bior 3.1 wavelets. The results demonstrate the forecasting accuracy of the proposed hybrid model