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Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear waste repositories. Here we discuss the state-of-the-art and perspectives of atomistic modeling for nuclear waste management on a few cases of successful synergy of atomistic simulations and experiments. In particular, we discuss here: (1) the potential of atomistic simulations to investigate the uranium oxidation state in mixed valence uranium oxides and (2) the ability of cementitious barrier materials to retain radionuclides such as 226Ra and 90Sr, and of studtite/metastudtite secondary peroxide phases to incorporate actinides such as Np and Am. The new contribution we make here is the computation of the incorporation of Sr by C-S-H (calcium silicate hydrate) phases.
The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have become availabl
Complementary metal-oxide semiconductor (CMOS) technology has radically reshaped the world by taking humanity to the digital age. Cramming more transistors into the same physical space has enabled an exponential increase in computational performance,
We recently developed a procedure to recognize gamma-ray blazar candidates within the positional uncertainty regions of the unidentified/unassociated gamma-ray sources (UGSs). Such procedure was based on the discovery that Fermi blazars show peculiar
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utiliz
Understanding how genotypes map onto phenotypes, fitness, and eventually organisms is arguably the next major missing piece in a fully predictive theory of evolution. We refer to this generally as the problem of the genotype-phenotype map. Though we