8 papers
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…
Assessing the Orbital-Optimized Unitary Ansatz for Density Cumulant Theory
Jonathon P. Misiewicz, Justin M. Turney, Henry F. Schaefer +1
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of u…
Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations
Koushik Chatterjee, Alexander Yu. Sokolov
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated mo…
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…
Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems
Koushik Chatterjee, Alexander Yu. Sokolov
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron…
Simulating X-ray absorption spectra with linear-response density cumulant theory
Ruojing Peng, Andreas V. Copan, Alexander Yu. Sokolov
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [A. V. Copan and A. Yu. Sokolov, J. Chem. Theory Comput.…