Many-electron wave function based theories can simulate a wealth of physical and chemical properties in real materials. In order to allow for a direct comparison with experiment such simulations have to be made in the thermodynamic limit, increasing the computational cost of many-electron theories substantially. We present a method that achieves thermodynamic limit results for solids and surfaces using coupled cluster singles and doubles theory with a considerably lower computational cost than previously possible. The presented technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Using this method we achieve rapidly convergent energies for solids and surfaces with respect to the studied system size.

Finite size corrections in coupled cluster theory calculations of solids and surfaces

254th National Meeting (2017)

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