相关论文: Numerical atomic orbitals for linear scaling

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

New global statistical models of nuclidic (atomic) masses based on multilayered feedforward networks are developed. One goal of such studies is to determine how well the existing data, and only the data, determines the mapping from the…

Methods of preparation and analysis of structured waves of light, electrons, and atoms have been advancing rapidly. Despite the proven power of neutrons for material characterization and studies of fundamental physics, neutron science has…

Multiple sets of synthetic spectra of OB-binary stars are used to test the suitability of disentangling for deriving accurate spectroscopic orbits. Given a set of spectra with broad phase coverage and sufficient total integration time…

An infinite set is orbit-finite if, up to permutations of the underlying structure of atoms, it has only finitely many elements. We study a generalisation of linear programming where constraints are expressed by an orbit-finite system of…

Wavelets are a useful basis for constructing solutions of the integral and differential equations of scattering theory. Wavelet bases efficiently represent functions with smooth structures on different scales, and the matrix representation…

Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…

We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the…

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…

Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…

The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…

Large-scale quantum devices provide insights beyond the reach of classical simulations. However, for a reliable and verifiable quantum simulation, the building blocks of the quantum device require exquisite benchmarking. This benchmarking…

A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…

Precision spectroscopy has long played a central role in testing the foundations of physics, from the early insights that led to the development of quantum mechanics to the validation of quantum electrodynamics and the determination of…

Diffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact on the sparsity of the one-particle…

The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling…

The decomposition of an image into a linear combination of digitised basis functions is an everyday task in astronomy. A general method is presented for performing such a decomposition optimally into an arbitrary set of digitised basis…