Daniel Levine
@levine_ds
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Research Scientist at FAIR (Fundamental AI Research) Chemistry, @AIatMeta @OpenCatalyst
Joined October 2017
After many years and 8 reviewers, our paper w/@mhg_group on the origin of the covalent bond, where we question some prevailing wisdom, is finally out. This topic is like religion: no one can really prove they're right but people have very strong opinions.
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A mere two years after finishing all of the coding, this paper finally out. Check it out if you've always wanted to do CASSCF on your system of 50 electrons but didn't have several age-of-the-universes to wait.
pubs.acs.org
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small...
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