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cond-mat.mtrl-sci2022★ 13 cited
Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids
Samragni Banerjee, Alexander Yu. Sokolov
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC…
physics.chem-ph2022★ 8 cited
Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations
Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the si…