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cond-mat.mtrl-sci2012★ 185 cited
Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
Jack Deslippe, Georgy Samsonidze, Manish Jain +2
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementation…
cond-mat.mtrl-sci2012★ 36 cited
First-principles calculations of the electronic structure of open-shell condensed matter systems
Johannes Lischner, Jack Deslippe, Manish Jain +1
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic…