Engineering topics
Publications and source records attributed to Ceperley, David.
The 31st Annual Workshop on Recent Developments in Electronic Structure Theory was held May 20-22, 2019 at the University of Illinois at Urbana-Champaign at the National Center for Supercomputing Applications. This workshop series travels to a different institution within the US each year. This is a report of the Workshop.
Ab initio potential energy curves for He2(+) are computed using full CI wavefunctions in conjuction with large Gaussian and Slater basis sets. The computed curves yield rotational-vibrational transitions with errors of less than 1/cm. They also yield quasi-bound levels with energies and lifetimes in reasonable agreement with translational spectroscopy measurements. The best D(e) is estimated to be 2.470 eV. Green's function Monte Carlo calculations yield a very similar value, 2.466 + or - 0.005.