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Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
Carlos E. V. de Moura, Alexander Yu. Sokolov
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammati…
Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark
Ilia M. Mazin, Alexander Yu. Sokolov
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and…
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
Samragni Banerjee, Alexander Yu. Sokolov
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) e…