We introduce a method that allows for the calculation of quasi-particle\nspectra in the GW approximation, yet avoiding any explicit reference to empty\none-electron states. This is achieved by expressing the irreducible\npolarizability operator and the self-energy operator through a set of linear\nresponse equations, which are solved using a Lanczos-chain algorithm. We first\nvalidate our approach by calculating the vertical ionization energies of the\nbenzene molecule and then show its potential by addressing the spectrum of a\nlarge molecule such as free-base tetraphenylporphyrin.\n
Quasiparticle calculations based on the $GW$ approximation are enhanced by introducing an optimal basis set for the polarization propagator, based on a Wannier representation of...
Using a superoperator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is represented by a m...
A generalization of the random-phase approximation of the theory of Coulomb correlation energy is applied to the theory of superconductivity. With no further approximations it i...
Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semi...
Initial observations by Samson of the far-uv photoabsorption by molecules suggest that the spectrum of photoelectrons emerging from a multicenter molecular field is modulated by...
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