Related papers: High-precision molecular dynamics simulation of UO…

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…

We demonstrate the extensive study on how film density and crystallinity of molybdenum carbide ($MoC_{x}$) can be tailored during plasma-enhanced ALD (PEALD) by controlling either the plasma exposure time or the ion energy. We investigated…

Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…

Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…

Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…

Machine-learned interatomic potentials (MLIPs) promise to provide near density-functional theory accuracy at a fraction of the computational cost, offering a transformative route toward genuinely predictive chemistry. Yet their predictive…

Superconductivity in organic conductors is often tuned by the application of chemical or external pressure. With this type of tuning, orbital overlaps and electronic bandwidths are manipulated, whilst the properties of the molecular…

Elastic neutron-scattering, inelastic x-ray scattering, specific-heat, and pressure-dependent electrical transport measurements have been made on single crystals of AuZn and Au_{0.52}Zn_{0.48} above and below their martensitic transition…

Long-baseline atom interferometers, such as the one to be built by the AION collaboration, require ultra-cold atomic clouds. These are produced by trapping the atoms in Magneto-Optical Traps (MOTs) using high-power, narrow-linewidth lasers.…

Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…

Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…

In complex transition metal oxides (TMO) an arrested electronic phase separation (PS) appears by tuning the system near a Lifshitz transition in multiband Hubbard models. The PS in La2CuO4+y near insulator to metal transition (IMT) is made…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…

Electrons in correlated insulators are prevented from conducting by Coulomb repulsion between them. When an insulator-to-metal transition is induced in a correlated insulator by doping or heating, the resulting conducting state can be…

Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…

Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…