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physics.comp-ph2020
Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N Mihm, Bingdi Yang, James J. Shepherd
Recent calculations using coupled cluster on solids have raised discussion of using a power law to fit the correlation energy when extrapolating to the thermodynamic lim…
physics.comp-ph2020★ 99 cited
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…