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With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in a model…
A new model for calculating the structure of bound states of interacting particles is considered. The model takes into account the noncommutativity of the space and impulse operators plus the correlation equations for the indeterminacy of…
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…
The coefficients of the volume, surface, coulomb, asymmetry and pairing energy terms of the semiempirical liquid drop model mass formula have been determined by furnishing best fit to the observed mass excesses. Slightly different sets of…
Characterizing microstructure-material-property relations calls for software tools which extract point-cloud- and continuum-scale-based representations of microstructural objects. Application examples include atom probe, electron, and…
We demonstrate quantum simulations of strongly correlated nuclear many-body systems on the RIKEN-Quantinuum Reimei trapped-ion quantum computer, targeting ground states of oxygen, calcium, and nickel isotopes. By combining a hard-core-boson…
Atomic physics techniques for the determination of ground-state properties of radioactive isotopes are very sensitive and provide accurate masses, binding energies, Q-values, charge radii, spins, and electromagnetic moments. Many fields in…
Computer experiments refer to the study of real systems using complex simulation models. They have been widely used as alternatives to physical experiments. Design and analysis of computer experiments have attracted great attention in past…
We study kernel quadrature rules with convex weights. Our approach combines the spectral properties of the kernel with recombination results about point measures. This results in effective algorithms that construct convex quadrature rules…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
The field of quantum information has been growing fast over the past decade. Optical quantum computation, based on the concepts of KLM and cluster states, has witnessed experimental realizations of larger and more complex systems in terms…
If a large Quantum Computer (QC) existed today, what type of physical problems could we efficiently simulate on it that we could not simulate on a classical Turing machine? In this paper we argue that a QC could solve some relevant physical…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
We examine nucleon-nucleon realistic interactions, based on their SU(3) decomposition to SU(3)-symmetric components. We find that many of these interaction components are negligible, which, in turn, allows us to identify a subset of…
Statistical modeling of data sets by neural-network techniques is offered as an alternative to traditional semiempirical approaches to global modeling of nuclear properties. New results are presented to support the position that such novel…