2 papers
physics.chem-ph2021
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…
physics.chem-ph2019
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
Samragni Banerjee, Alexander Yu. Sokolov
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ioniz…