相关论文: Boosting current-induced molecular dynamics with m…

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic…

The interaction between electronic and nuclear degrees of freedom in single-molecule junctions is an essential mechanism, which may result in the current-induced rupture of chemical bonds. As such, it is fundamental for the stability of…

Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…

We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…

We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…

Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…

For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Turbulent flows in the solar wind, large scale current sheets, multiple current sheets, and shock waves lead to the formation of environments in which a dense network of current sheets is established and sustains "turbulent reconnection".…

Superconductors play a crucial role in the advancement of high-field electromagnets. Unfortunately, their performance can be compromised by thermomagnetic instabilities, wherein the interplay of rapid magnetic and slow heat diffusion can…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT)…

Nowadays, the coupling of electronic structure and machine learning techniques serves as a powerful tool to predict chemical and physical properties of a broad range of systems. With the aim of improving the accuracy of predictions, a large…

We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

The demand for compact, high-speed and energy-saving circuitry urges higher efficiency of spintronic devices that can offer a viable alternative for the current electronics. The route towards this goal suggests implementing two-dimensional…