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Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory
Rajat Majumder, Alexander Yu. Sokolov
We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2).…
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…
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…