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Deep neural networks (DNNs) are the de facto standard for essential use cases, such as image classification, computer vision, and natural language processing. As DNNs and datasets get larger, they require distributed training on…

Training a neural network (NN) typically relies on some type of curve-following method, such as gradient descent (GD) (and stochastic gradient descent (SGD)), ADADELTA, ADAM or limited memory algorithms. Convergence for these algorithms…

We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…

Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…

Density functional theory (DFT) is probably the most promising approach for quantum chemistry calculations considering its good balance between calculations precision and speed. In recent years, several neural network-based functionals have…

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…

In this article, we present an efficient deep learning method called coupled deep neural networks (CDNNs) for coupled physical problems. Our method compiles the interface conditions of the coupled PDEs into the networks properly and can be…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this…

Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…

Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

Neural operator learning directly constructs the mapping relationship from the equation parameter space to the solution space, enabling efficient direct inference in practical applications without the need for repeated solution of partial…

The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…

The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…

Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…