A review of the methods and results of atomistic modeling of the deposition of thin optical
films and a calculation of their characteristics is presented. The simulation of various …

We report a first-principles molecular dynamics study of the equation of state, structural, and
elastic properties of MgSiO3 glass at 300 K as a function of pressure up to 170 GPa. We …

Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-
scale structures of complex materials, several challenges limit their reliable and accurate …

Self-learning hybrid Monte Carlo (SLHMC) is a first-principles simulation that allows for
exact ensemble generation on potential energy surfaces based on density functional theory …

We report density-functional calculations that clarify the atomic and electronic structures of
the oxygen vacancy VO in amorphous (Al 2 O 3) 1− x (Si O 2) x mixed oxides, which are …

Several static and dynamic properties of the liquid Li-Pb alloy at diverse compositions, have
been calculated by means of ab initio molecular dynamics simulation study. This alloy has …

Potassium-ion electrets, which mainly consist of amorphous silica and permanently store
negative charge, are vital elements of small autonomous vibration-powered generators …

A potassium-ion electret, which is a key element of vibration-powered
microelectromechanical generators, can store negative charge almost permanently …

The most important characteristic of glass transition is a jump in the specific heat $\Delta C_
{p} $. Despite its significance, no standard theory exists to describe it. In this study, first …

Potassium-ion electrets, which are key elements in vibration-powered
microelectromechanical generators, can store negative charge almost permanently …