Related papers: AMBiT: A program for high-precision relativistic a…
We've developed a scalable and sustainable online atomic data portal with an automated interface for easy update and addition of new data. The current portal provides energies, transition matrix elements, transition rates, radiative…
A computer program is presented which calculates the elastic and inelastic scattering in intermediate and high energy nuclear collisions. A coupled-channels method is used for Coulomb and nuclear excitations of E1, E2, E3, M1, and M2…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
In this paper we present a C# 4.0 high precision framework for simulation of relativistic many-body systems. In order to benefit from, previously developed, chaos analysis instruments, all new modules were designed to be integrated with…
We present an overview of the evolution of ab initio methods for few-nucleon systems with A \ge 4, tracing the progress made that today allows precision calculations for these systems. First a succinct description of the diverse approaches…
Atom probe tomography (APT) has matured to a versatile nanoanalytical characterization tool with applications that range from materials science to geology and possibly beyond. Already, well over 100 APT microscopes exist worldwide.…
A novel approach for structure alignment is presented, where the key ingredients are: (1) An error function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. (2)…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the…
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-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…
We describe a software package, TomOpt, developed to optimise the geometrical layout and specifications of detectors designed for tomography by scattering of cosmic-ray muons. The software exploits differentiable programming for the…
To overcome the limitations of existing algorithms for solving self-bound quantum many-body problems -- such as those encountered in nuclear and particle physics -- that access only a restricted subset of energy levels and provide limited…
Reconstruction of Attosecond Beating By Interference of Two-photon Transitions (RABBITT) is a technique that can be used to determine the phases of atomic transition elements in photoionization processes. In the traditional RABBITT scheme,…
We present a computational parameter estimation tool aimed at assisting molecule characterization applying nonlinear least-squares optimization to a specific closed-form solution of a capillary electrophoretic transport problem. Numerical…
We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…