Related papers: Quantum deep field: data-driven wave function, ele…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…

Currently there is great interest in the utility of deep neural networks (DNNs) for the physical layer of radio frequency (RF) communications. In this manuscript, we describe a custom DNN specially designed to solve problems in the RF…

We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…

Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…

Quantum machine learning (QML) shows promise for analyzing quantum data. A notable example is the use of quantum convolutional neural networks (QCNNs), implemented as specific types of quantum circuits, to recognize phases of matter. In…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

Our work intends to show that: (1) Quantum Neural Networks (QNN) can be mapped onto spinnetworks, with the consequence that the level of analysis of their operation can be carried out on the side of Topological Quantum Field Theories…

Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to…

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…

Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the importance of electron density (ED) $\rho(r)$ in…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…