相关论文: Numerical atomic orbitals for linear scaling

Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…

We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart…

In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…

Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…

Numerical N-body simulations are commonly used to explore stability regions around exoplanets, offering insights into the possible existence of satellites and ring systems. This study aims to utilize Machine Learning (ML) techniques to…

Parametric model order reduction using reduced basis methods can be an effective tool for obtaining quickly solvable reduced order models of parametrized partial differential equation problems. With speedups that can reach several orders of…

Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…

Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…

Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…

This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional perturbation theory in a numerical atom-centered framework…

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…

An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…

Atomic systems, ranging from trapped ions to ultracold and Rydberg atoms, offer unprecedented control over both internal and external degrees of freedom at the single-particle level. They are considered among the foremost candidates for…

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…

We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…

For scientific computations on a digital computer the set of real number is usually approximated by a finite set F of "floating-point" numbers. We compare the numerical accuracy possible with difference choices of F having approximately the…

The paper deals with the developing of the methodological backgrounds for the modeling and simulation of complex dynamical objects. Such backgrounds allow us to perform coordinate transformation and formulate the algorithm of its usage for…

We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…