Self-consistent density-functional approach to the correlated ground states and an unrestricted many-body perturbation theory

摘要

We introduce a scheme through which the ground-state electronic density n and total energy E-y[n] of inhomogeneous interacting systems can be determined in a self-consistent (SC) way. It is based on a SC perturbation expansion for the single-particle Green function G. Our employed expansion is argued to be valid under all conditions provided that the ground-state charge density of the interacting system is pure-state non-interacting v representable. The formalism discussed in this paper has been applied to a quasi-one-dimensional periodic system. It has even been possible to carry out SC calculations with the dynamically screened exchange diagram (the so-called GW diagram, where W is the dynamically screened electron-electron interaction function) for the self-energy operator Sigma. A coherent mode of interpretation of a number of our results entails that the overwhelming success of the GW framework in relatively accurately reproducing the experimental energy gaps of a number of semiconductors and insulators may be a direct of non-self consequence consistency effects; whereas a non-self-consistent calculation in our tests increases the value of the local-density approximation (LDA) gap in the range of 40-65% of the 'experimental' gaps, self-consistency effects reduce this range to 14-17%. The same line of argument leads us to conclude that, in our model, 26-35% of the LDA error in the gap energies is due to the absence of a well known discontinuity in the LDA exchange-correlation potential, and the remaining part is due to the Kohn-Sham eigenvalues not being identifiable with one-particle excitation energies. A natural conclusion that may be drawn from these observations is that a correct description of excitation energies (e.g. of the gap energy) cannot be achieved without including, at least approximately, the vertex part of Sigma, which is entirely absent in the GW scheme.