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

Within a neural-network-based holographic framework, we incorporate lattice QCD (LQCD) and Hadron Resonance Gas (HRG) data to train the model and predict the location of the QCD critical endpoint (CEP). The training dataset consists of the…

We present an analysis of neural network-based machine learning schemes for phases and phase transitions in theoretical condensed matter research, focusing on neural networks with a single hidden layer. Such shallow neural networks were…

Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…

The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reactions is however difficult when water directly participates in…

We discuss an aspect of neural networks for the purpose of phase transition detection. To this end, we first train the neural network by feeding Ising/Potts configurations with labels of temperature so that it can predict the temperature of…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

We describe a phase transition that gives rise to structurally non-trivial states in a two-dimensional ordered network of particles connected by harmonic bonds. Monte Carlo simulations reveal that the network supports, apart from the…

At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…

The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…

Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…

The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…

In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…

The unexpected emergence of ferroelectricity in HfO2 at reduced dimensions has attracted considerable attention, as it provides a pathway toward the realization of ultrasmall ferroelectric devices. Ab initio calculations suggest that this…

Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…

Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive…

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…

In this study, we demonstrate the generalizability of graph neural networks in predicting the dynamic heterogeneity of model glass-forming liquids across different temperatures. While previous approaches have often been limited to making…

Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in…

The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated molecular dynamics and first-principles calculations, we…

In this work, the results of first-principles density-functional-theory calculations are used to construct the energy landscapes of HfO$_2$ and its Y and Zr substituted derivatives as a function of symmetry-adapted lattice-mode amplitudes.…