Showing 2 open source projects for "strain gradient theory"

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    SMASH

    SMASH

    Massively parallel software for quantum chemistry calculations

    Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores...
    Downloads: 0 This Week
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  • 2
    DEXA is dedicated to providing post-experiment signal processing of DiffXAS signals. By combining ab initio theory with measured spectra, structural strain parameters may be extracted from the differential signals at an intrinsic, atomic scale.
    Downloads: 0 This Week
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