Related papers: AMBiT: A program for high-precision relativistic a…
Quantum computers have the potential to solve some important industrial and scientific problems with greater efficiency than classical computers. While most current realizations focus on two-level qubits, the underlying physics used in most…
We use the configuration interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are…
We present systematic relativistic many-body calculations of multipole transition properties for singly charged aluminum ion (Al II) using a method that combines the configuration interaction and many-body perturbation theory (CI+MBPT). Our…
We describe the open-source global fitting package GAMBIT: the Global And Modular Beyond-the-Standard-Model Inference Tool. GAMBIT combines extensive calculations of observables and likelihoods in particle and astroparticle physics with a…
The computational cost of ab initio nuclear structure calculations is rendered particularly acute by the presence of (at least) three-nucleon interactions. This feature becomes especially critical now that many-body methods aim at extending…
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
Accelerated destructive degradation tests (ADDT) are often used to collect necessary data for assessing the long-term properties of polymeric materials. Based on the data, a thermal index (TI) is estimated. The TI can be useful for material…
Atom probe tomography (APT) is a 3D analysis technique that offers unique chemical accuracy and sensitivity with sub-nanometer spatial resolution. Recently, there is an increasing interest in the application of APT to complex oxides…
We present a Python package called Modular Petri Net Assembly Toolkit (MPAT) that empowers users to easily create large-scale, modular Petri Nets for various spatial configurations, including extensive spatial grids or those derived from…
We present the GAMBIT modules SpecBit, DecayBit and PrecisionBit. Together they provide a new framework for linking publicly available spectrum generators, decay codes and other precision observable calculations in a physically and…
A program to calculate the three-particle hyperspherical brackets is presented. Test results are listed and it is seen that the program is well applicable up to very high values of the hypermomentum and orbital momenta. The listed runs show…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…
A new approach to large-scale nuclear structure calculations, based on the Density Matrix Renormalization Group (DMRG), is described. The method is tested in the context of a problem involving many identical nucleons constrained to move in…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
Developing methods to solve nuclear many-body problems with quantum computers is an imperative pursuit within the nuclear physics community. Here, we introduce a quantum algorithm to accurately and precisely compute the ground state of…
Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be…