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We present implementation of second- and third-order algebraic diagrammaticconstruction theory for efficient and accurate computations of molecularelectron affinities (EA), ionization potentials (IP), and densities of states(EA-/IP-ADC(n), n = 2, 3). Our work utilizes the non-Dyson formulation of ADCfor the single-particle propagator and reports working equations and benchmarkresults for the EA-ADC(2) and EA-ADC(3) approximations. We describe twoalgorithms for solving EA-/IP-ADC equations: (i) conventional algorithm thatuses iterative diagonalization techniques to compute low-energy EA, IP, anddensity of states, and (ii) Green's function algorithm (GF-ADC) that solves asystem of linear equations to compute density of states directly for aspecified spectral region. To assess accuracy of EA-ADC(2) and EA-ADC(3), webenchmark their performance for a set of atoms, small molecules, and fiveDNA/RNA nucleobases. As our next step, we demonstrate efficiency of our GF-ADCimplementation by computing core-level K-, L-, and M-shell ionization energiesof a zinc atom without introducing core-valence separation approximation.Finally, we use EA- and IP-ADC methods to compute band gaps of equally-spacedhydrogen chains Hn with n up to 150, providing their estimates nearthermodynamic limit. Our results demonstrate that EA-/IP-ADC(n) (n = 2, 3)methods are efficient and accurate alternatives to widely used electronicstructure methods for simulations of electron attachment and ionizationproperties.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Third-order algebraic diagrammatic construction theory for electron  attachment and ionization energies: Conventional and Green's function  implementation