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Moir\'e systems provide a rich platform for studies of strong correlation physics. Recent experiments on hetero-bilayer transition metal dichalcogenide (TMD) Moir\'e systems are exciting in that they manifest a relatively simple model…
An analytical soluble model based on a Continuous Time Random Walk (CTRW) scheme for the adsorption-desorption processes at interfaces, called bulk-mediated surface diffusion, is presented. The time evolution of the effective probability…
The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally…
We study two thermo-electrochemical models for lithium-ion batteries. The first is based on volume averaging the electrode microstructure whereas the second is based on the pseudo-two-dimensional (P2D) approach which treats the electrode as…
This paper presents an end-to-end design method for the synthesis of dielectric metasurfaces with modulated thickness that are able to realize desired radiation patterns in the far-field with high precision. The method relies on integral…
This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…
Transition metal dichalcogenides (TMDs) represent an entire new class of semiconducting 2D materials with exciting properties. Defects in 2D TMDs can crucially affect their physical and chemical properties. However, characterization of the…
Two algorithms that combine Brownian dynamics (BD) simulations with mean-field partial differential equations (PDEs) are presented. This PDE-assisted Brownian dynamics (PBD) methodology provides exact particle tracking data in parts of the…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
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…
The wavelength of a periodic spatial structure of Turing type is an intrinsic property of the considered reaction-diffusion dynamics and we address the question of its control at the microscopic scale for given dynamical parameters. The…
Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…
We study the inelastic light scattering response in two- (2D) and three-dimensional (3D) Kitaev spin-liquid models with \ms band structures in the symmetry classes BDI and D leading to protected gapless surface modes. We present a detailed…
Diffusion-based methodologies have shown significant potential in blind face restoration (BFR), leveraging their robust generative capabilities. However, they are often criticized for two significant problems: 1) slow training and inference…
We use Abelian Bosonization and density matrix renormalization group method to study the effect of density on quantum phases of long range 1-D Bose-Hubbard model. We predict the existence of supersolid phase and also other quantum phases…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Shapes of biological membranes are dynamically regulated in living cells. Although membrane shape deformation by proteins at thermal equilibrium has been extensively studied, nonequilibrium dynamics have been much less explored. Recently,…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
The topology and spin-orbital polarization of two-dimensional (2D) surface electronic states have been extensively studied in this decade. One major interest in them is their close relationship with the parities of the bulk (3D) electronic…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…