相关论文: Warm dense matter simulation via electron temperat…

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…

Science-based simulation tools such as Finite Element (FE) models are routinely used in scientific and engineering applications. While their success is strongly dependent on our understanding of underlying governing physical laws, they…

We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…

The Kondo and Periodic Anderson Model (PAM) are known to provide a microscopic picture of many of the fundamental properties of heavy fermion materials and, more generally, a variety of strong correlation phenomena in $4f$ and $5f$ systems.…

We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…

In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…

In non-perturbative non-Markovian open quantum systems, reaching either low temperatures with the hierarchical equations of motion (HEOM) or high temperatures with the Thermalized Time Evolving Density Operator with Orthogonal Polynomials…

A new computational methodology, termed "PeleLM-FDF" is developed and utilized for high fidelity large eddy simulation (LES) of complex turbulent combustion systems. This methodology is constructed via a hybrid scheme combining the Eulerian…

The discrete element method (DEM) coupled with computational fluid dynamics (CFD), has been developed to simulate complex solid-fluid flow systems. Today, DEM is regarded as an established approach, with extensive applications in industrial…

We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…

The persistent null results at dark matter (DM) direct-detection experiments have pushed the popular weakly interacting massive particle (WIMP) DM to tight corners. Generic WIMP models with direct-detection rate below the current upper…

Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…

The DFN (Doyle-Fuller-Newman) model is well know for being accurate and computationally expensive. In situations where temperature gradients are important (eg fast charging) it is desirable to couple the temperature dynamics within a…

Denoising Diffusion Probabilistic Models (DDPM) process images as a whole. Since adjacent pixels are highly likely to belong to the same object, we propose the Heat Diffusion Model (HDM) to further preserve image details and generate more…

Predicting microstructure evolution during thermomechanical treatment is essential for determining the final mechanical properties of a material, yet conventional simulations based on Partial Differential Equations (PDEs) remain…

Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…

An open source two-dimensional (2D) thermal finite element (FE) model of the Directed Energy Deposition (DED) process is developed using the Python-based FEniCS framework. The model incrementally deposits material ahead of the laser focus…

We revisit the effective parameter description of hot Brownian motion -- a scenario where a colloidal particle is kept at an elevated temperature than the ambient fluid. Due to the time scale separation between heat diffusion and particle…

We present calculations of frequency-dependent complex dielectric function of dense aluminum plasma by quantum molecular dynamics method for temperatures up to 20 kK. Analysis shows that the dependencies for real and imaginary parts can be…

Nanoscale hot spots forming tens of nanometers beneath the gate in advanced FinFET and HEMT devices drive heat transport into a non-Fourier regime, challenging conventional (Fourier-based) finite-element (FEM) analyses and complicating…