Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 6: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

O 6.10: Vortrag

Montag, 20. März 2017, 12:45–13:00, GER 38

A study of the dense uniform electron gas with high orders of coupled cluster — •Verena Andrea Neufeld and Alex James William Thom — University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom

We used the recently developed stochastic coupled cluster method [Phys. Rev. Lett. (2010) 105, 263004 and J. Chem. Phys. (2016) 144, 084108] to benchmark the dense uniform electron gas (UEG). The aim was to make predictions about what truncation level of coupled cluster is needed to reach sufficient accuracy in electronic correlation energies for a range of electron densities. This will aid our future studies of solids with stochastic coupled cluster.

We take advantage of sparsity in wavefunctions by doing coupled cluster stochastically. In this study, we used coupled cluster truncation levels up to CCSDTQ5, that includes single, double, triple, quadruple and quintuple excitations directly. We considered the 14 electron UEG with Wigner-Seitz radius in the range 0.5 to 5.0 a.u.. We applied coupled cluster truncations from CCSD to CCSDTQ5 and extrapolated to the complete basis set size limit. By comparing the differences in energy calculated with CCSD to CCSDTQ5, we learn what truncation level is necessary for sufficient accuracy. What truncation level is needed, is dependent on the level of correlation, which decreases with electron density. We are therefore able to relate the degree of correlation linked to electron density to the level of coupled cluster needed for accuracy. This information will prove valuable when tackling periodic solids that can be approximated by the UEG.

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