Quantum Monte Carlo (QMC) methods are used to find the structure and electronic band gap of 2D GeSe, determining that the gap and its nature are highly tunable by strain.
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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.
Achievement: Designed a polymer for selective and reversible carbon dioxide (CO2) capture.
Significance and Impact: The new polymer that is based on amidines can provide a more efficient alternative to conventional polyethyleneimine (PEI) based solid-sorb
Achievement: Devised a novel and accurate computational technique for investigating the self-assembly of large macromolecules, and used this method to reveal the initial stages of self-assembly of the carboxysome, the prototype bacterial