相关论文: V2Rho-FNO: Fourier Neural Operator for Electronic …

Solving cell problems in homogenization is hard, and available deep-learning frameworks fail to match the speed and generality of traditional computational frameworks. More to the point, it is generally unclear what to expect of…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Fourier neural operators (FNOs) can learn highly nonlinear mappings between function spaces, and have recently become a popular tool for learning responses of complex physical systems. However, to achieve good accuracy and efficiency, FNOs…

Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

Radiative heat transfer is a fundamental process in high energy density physics and inertial fusion. Accurately predicting the behavior of Marshak waves across a wide range of material properties and drive conditions is crucial for design…

This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…

Increased demands for high-performance materials have led to advanced composite materials with complex hierarchical designs. However, designing a tailored material microstructure with targeted properties and performance is extremely…

Partial differential equations (PDEs) govern a wide variety of dynamical processes in science and engineering, yet obtaining their numerical solutions often requires high-resolution discretizations and repeated evaluations of complex…

Next-generation multiple-input multiple-output (MIMO) systems, characterized by extremely large-scale arrays, holographic surfaces, three-dimensional architectures, and flexible antennas, are poised to deliver unprecedented data rates,…

Neural operators extend data-driven models to map between infinite-dimensional functional spaces. While these operators perform effectively in either the time or frequency domain, their performance may be limited when applied to…

Deep learning surrogate models have shown promise in solving partial differential equations (PDEs). Among them, the Fourier neural operator (FNO) achieves good accuracy, and is significantly faster compared to numerical solvers, on a…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relationships in classical density functional theory (cDFT). In this…

Fourier Neural Operators (FNOs) have demonstrated exceptional accuracy in mapping functional spaces by leveraging Fourier transforms to establish a connection with underlying physical principles. However, their opaque inner workings often…

Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…

Neural Operators (NOs) are a leading method for surrogate modeling of partial differential equations. Unlike traditional neural networks, which approximate individual functions, NOs learn the mappings between function spaces. While NOs have…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

Fourier neural operators (FNOs) provide a mesh-independent way to learn solution operators for partial differential equations, yet their efficacy for magnetized turbulence is largely unexplored. Here we train an FNO surrogate for the 2-D…

This paper proposes a physics-informed neural operator (PINO) framework for solving inverse scattering problems, enabling rapid and accurate reconstructions under diverse measurement conditions. In the proposed approach, the dielectric…