A finite field approach to solving the Bethe Salpeter equation

Abstract

We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The method does not require the explicit evaluation of dielectric matrices nor of virtual electronic states, and can be easily applied without resorting to the random phase approximation. In addition it utilizes localized orbitals obtained from Bloch states using bisection techniques, thus greatly reducing the complexity of the calculation and enabling the efficient use of hybrid functionals to obtain single particle wavefunctions. We report exciton binding energies of several molecules and absorption spectra of condensed systems of unprecedented size, including water and ice samples with hundreds of atoms.

References in corpus (3)

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• Turbo charging time-dependent density-functional theory with Lanczos chains
• First-principles investigation of organic photovoltaic materials C${}_{60}$, C${}_{70}$, [C${}_{60}$]PCBM, and bis-[C${}_{60}$]PCBM using a many-body $G_0{W}_0$-Lanczos approach

Cited by in corpus (4)

• The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
• Photoluminescence spectra of point defects in semiconductors: validation of first principles calculations
• PyCDFT: A Python package for constrained density functional theory
• First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride