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physics.comp-ph2023
How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N. Mihm, Laura Weiler, James J. Shepherd
Finite size error is commonly removed from coupled cluster theory calculations by extrapolations over correlation energy calculations of different system sizes (), wher…
physics.comp-ph2022★ 10 cited
Machine learning for a finite size correction in periodic coupled cluster theory calculations
Laura Weiler, Tina N. Mihm, James J. Shepherd
We introduce a straightforward Gaussian process regression (GPR) model for the transition structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations…
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…