相关论文: Point defect formation at finite temperatures with…

Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…

Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…

Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…

An efficient and robust on-the-fly machine learning force field method is developed and integrated into an electronic-structure code. This method realizes automatic generation of machine learning force fields on the basis of Bayesian…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Quantifying the effects of finite temperature and density (FTD) on particle properties is essential for understanding phenomena within and beyond the Standard Model. In this work, we present a simplified framework for calculating particle…

We investigate the advantages of machine learning techniques to recognize the dynamics of topological objects in quantum field theories. We consider the compact U(1) gauge theory in three spacetime dimensions as the simplest example of a…

Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…

Protein folding is a universal process, very fast and accurate, which works consistently (as it should be) in a wide range of physiological conditions. The present work is based on three premises, namely: ($i$) folding reaction is a process…

In this paper we formulate a geometric theory of thermal stresses. Given a temperature distribution, we associate a Riemannian material manifold to the body, with a metric that explicitly depends on the temperature distribution. A change of…

Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

In building management, usually static thermal setpoints are used to maintain the inside temperature of a building at a comfortable level irrespective of its occupancy. This strategy can cause a massive amount of energy wastage and…

Directed Energy Deposition (DED) offers significant potential for manufacturing complex and multi-material parts. However, internal defects such as porosity and cracks can compromise mechanical properties and overall performance. This study…

In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…

In this paper, the cross section for the Compton scattering process at finite temperature is calculated. Temperature effects are introduced using the Thermofield Dynamics (TFD) formalism. It is a real-time finite temperature quantum field…