Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation

作者：Zhang, Du; Su, Neil Qiang; Yang, Weitao^*

来源：Journal of Physical Chemistry Letters, 2017, 8(14): 3223-3227.

DOI：10.1021/acs.jpclett.7b01275

• CORRELATED MOLECULAR CALCULATIONS
• FLUCTUATING ELECTRON-SYSTEMS
• GAUSSIAN-BASIS SETS
• CONSERVING APPROXIMATIONS
• GREENS-FUNCTION
• METALS

The GW self-energy, especially G(0)W(0) based on the particle hole random phase approximation (phRPA), is widely used to study quasiparticle (QP) energies. Motivated by the desirable features of the particle-particle (pp) RPA compared to the conventional phRPA, we explore the pp counterpart of GW, that is, the T-matrix self-energy, formulated with the eigenvectors and eigenvalues of the ppRPA matrix. We demonstrate the accuracy of the T-matrix method for molecular QP energies, highlighting the importance of the pp channel for calculating QP spectra.

• 出版日期2017-7-20