Related papers: Systematic Bayesian Optimization for Atomic Struct…

Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…

New calculations of the energy levels, radiative transition rates and collisional excitation rates of \ion{Fe}{ix} have been carried out using the Flexible Atomic Code, paying close attention to experimentally identified levels and…

Realisation of experiments even on small and medium-scale quantum computers requires an optimisation of several parameters to achieve high-fidelity operations. As the size of the quantum register increases, the characterisation of quantum…

The computation of radiative opacity or emissivity of hot dense matter is a challenging task. It requires accounting for an immense number of energy levels and lines across various excitation and ionization states. Whether in local…

Nuclear lattice effective field theory has become an important framework for quantum many-body calculations in nuclear physics, yet its classical implementation remains increasingly challenging for more general interactions and larger…

We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…

We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…

Computing resonance and anti-resonance backbone curves in complex nonlinear mechanical systems is of high engineering relevance but remains computationally challenging, especially for large finite-element (FE) models. Existing…

In this article we report the release of a new program for calculating the emissivity of atomic transitions. The program, which can be obtained with its documentation from our website www.scienceware.net, passed various rigorous tests and…

Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…

Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…

Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…

We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…

Quantum error-correcting codes protect fragile quantum information by encoding it redundantly, but identifying codes that perform well in practice with minimal overhead remains difficult due to the combinatorial search space and the high…

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…

The Axelrod approximation is widely used in astrophysical modelling codes to evaluate electron-impact excitation effective collision strengths for forbidden transitions. Approximate methods such as this are a necessity for many heavy…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…