相关论文: A Metadynamics-Based Framework for Free Energy Sur…
Ferroelectric field-effect transistors (FeFET) with two-dimensional (2D) semiconductor channels are promising low-power, embedded non-volatile memory (NVM) candidates for next-generation in-memory computing. However, the performance of…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
A finite element method (FEM) for solving the complex valued k({\omega}) vs. {\omega} dispersion curve of a 3D metamaterial/photonic crystal system is presented. This 3D method is a generalization of a previously reported 2D eigenvalue…
Active matter has been intensely studied for its wealth of intriguing properties such as collective motion, motility-induced phase separation (MIPS), and giant fluctuations away from criticality. However, the precise connection of active…
We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark} that contains ab initio molecular dynamics trajectories and…
For a large class of lattice models we study the thermodynamic factor, $\Phi$, of the collective surface diffusion coefficient near a first-order phase transition between two phases at low temperatures. In a two-phase regime its dependence…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their…
In this paper we propose a new modeling framework for large eddy simulations (LES) of particle-laden turbulent flows that captures the interaction between the particle and fluid phase on both the resolved and subgrid-scales. Unlike the vast…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
A previously developed modeling procedure for large eddy simulations (LESs) is extended to allow physical space implementations for inhomogeneous flows. The method is inspired by the well-established theoretical analyses and numerical…
Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output,…
LiDAR scene generation is increasingly important for scalable simulation and synthetic data creation, especially under diverse sensing conditions that are costly to capture at scale. Typically, diffusion-based LiDAR generators are developed…
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
We use time-domain electrostatic force spectroscopy (TD-EFS) for characterising the dynamics of mobile ions in a partially crystallised LiAlSiO$_4$ glass ceramic, and we compare the results of the TD-EFS measurements to macroscopic…
We present a novel technique for enhancing Fermi surface (FS) signatures in the 2D distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for…
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…
In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately,…