Speaker: Gustav Baardsen
Title: The divide-expand-consolidate (DEC) MP2 method for extended systems
The divide-expand-consolidate (DEC) algorithm [1, 2] is an approximative, fragment-based coupled-cluster method that utilizes the locality of electron correlations to decrease the computational cost for modeling large molecular systems. Recently, we have applied the DEC algorithm to periodic molecular systems [3], using the second-order Møller-Plesset truncation. In this talk, I present the DEC algorithm for extended systems (X-DEC) [3], and discuss modifications of the algorithm to use projected atomic orbitals (PAOs) [4, 5] instead of virtual Wannier orbitals.
[1] Ziolkowski et al., J. Chem. Phys. 133, 014107 (2010)
[2] Kristensen et al., J. Chem. Phys. 137, 114102 (2012)
[3] Rebolini et al., J. Chem. Theory Comput., 14, 2427 (2018)
[4] Pulay, Chem. Phys. Lett. 100, 151 (1983)
[5] Pisani et al., J. Chem. Phys. 122, 094113 (2005)
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