Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules.
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DOI: 10.1021/acs.jctc.8b01127
Abstract: Density functional theory (DFT) is the method of choice for predicting structures and reaction energies of molecular systems. However, it remains a daunting task to systematically improve the accuracy of an approximate density functional. The… read more here.
Keywords: density functional; many pair; functional calculations; calculations molecules ... See more keywords