Green’s Function approaches are particularly important for the studies of spectral and thermodynamic properties of molecules and solids. In this work we have focused on the efficient implementation of one of the approaches of solving the Dyson equation, namely the GW method. The efficiency, in this implementation, has been obtained by decomposing the coulomb integrals via the Cholesky Decomposition technique. The present code is capable of handling finite temperatures, which is not very commonly available in other GW implementations. To exploit this feature we have extended this code for periodic solids as well. Finally this implementation has been coupled with quantum impurity solvers in the framework of Self Energy Embedding Theory (SEET). This provides a numerically tractable way of treating strong correlation. We have compared the present method, namely SEET(FCI/GW) with other embedding techniques for numerical performance and qualitative accuracy.

Reduced scaling Green’s function methods for local and non-local correlation

254th National Meeting (2017)

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