Physics-Informed Neural Networks

Physics-Informed Neural Networks (PINNs) are a novel class of artificial neural networks that integrate physical laws into their training process. These networks are designed to solve partial differential equations (PDEs) and other physics-based problems by incorporating prior knowledge from physics directly into their architecture and loss functions. This allows PINNs to achieve better generalization and accuracy, especially in scenarios with limited data.

The key idea is to enforce the underlying physical laws, typically expressed as differential equations, through the loss function of the neural network. For instance, if we have a PDE of the form:

\mathcal{N}(u(x,t)) = 0

where $\mathcal{N}$ is a differential operator and $u(x,t)$ is the solution we seek, the loss function can be augmented to include terms that penalize deviations from this equation. Thus, during training, the network learns not only from data but also from the physics governing the problem, leading to more robust predictions in complex systems such as fluid dynamics, material science, and beyond.

Density Functional Theory (DFT) is a computational quantum mechanical modeling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and solids. The core idea of DFT is that the properties of a system can be determined by its electron density rather than its wave function. This allows for significant simplifications in calculations, as the electron density $\rho(\mathbf{r})$ is a function of three spatial variables, while a wave function depends on the number of electrons and can be much more complex.

DFT employs functionals, which are mathematical entities that map functions to real numbers, to express the energy of a system in terms of its electron density. The total energy $E[\rho]$ can be expressed as:

E[\rho] = T[\rho] + V[\rho] + E_{xc}[\rho]

Here, $T[\rho]$ is the kinetic energy functional, $V[\rho]$ is the classical electrostatic interaction energy, and $E_{xc}[\rho]$ represents the exchange-correlation energy, capturing all quantum mechanical interactions. DFT's ability to provide accurate predictions for the properties of materials while being computationally efficient makes it a vital tool in fields such as chemistry, physics, and materials science.

Physics-Informed Neural Networks

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