相关论文: Neural-network-enabled molecular dynamics study of…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…

Neural networks have shown to be a powerful tool to represent the ground state of quantum many-body systems, including fermionic systems. However, efficiently integrating lattice symmetries into neural representations remains a significant…

The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…

We study field-induced phase transitions in the two-dimensional dipolar Ising ferromagnet with a specific ratio between the exchange and dipolar constants, $\delta=1$, which exhibits a stripe-ordered phase with the width of one lattice unit…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

In this paper we present detailed M\"ossbauer spectroscopy study of structural and magnetic properties of the undoped parent compound CaFe$_2$As$_2$ single crystal. By fitting the temperature dependence of the hyperfine magnetic field we…

We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…

Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by…

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…

Novel physical mechanism is proposed for explanation of temperature-independent transition reactions in molecular systems. The mechanism becomes effective in the case of conformation transitions between quasi-isoenergetic molecular states.…

We study the dynamics of inorganic antiferroelectric nanoclusters formed during an order-disorder transition and demonstrate the coexistence of the two phases in a region of 2-3 K around the transition temperature TN~215 K. Single crystals…

We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…

Machine-learned force fields have generated significant interest in recent years as a tool for molecular dynamics (MD) simulations, with the aim of developing accurate and efficient models that can replace classical interatomic potentials.…

We study metastability and nucleation for the Blume-Capel model: a ferromagnetic nearest neighbour two-dimensional lattice system with spin variables taking values in -1,0,+1. We consider large but finite volume, small fixed magnetic field…

Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…

Ferroelectric nematic fluids are promising materials for tunable nonlinear photonics, with applications ranging from second harmonic generation to sources of entangled photons. However, the few reported values of second-order…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…