Computational scientists and neutron structural biologists from Oak Ridge National Laboratory developed an integrated workflow using small-angle neutron scattering (SANS), atomistic molecular dynamics (MD) simulation, and an autoencoder-based deep learn
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Quantum Monte Carlo simulations reveal that Cooper pairs in the cuprate high-Tc superconductors are composed of electron holes on the Cu-d orbital and on the bonding molecular orbital constructed from the four surrounding O-p orbitals.
ORNL researchers developed a stochastic approximate gradient ascent method to reduce posterior uncertainty in Bayesian experimental design involving implicit models.