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physics.chem-ph2026
Low-Cost Third-order Algebraic Diagrammatic Construction Method for Excited States Using Tensor Hypercontraction and State-Specific Frozen Natural Orbitals
Amrita Manna, Sudipta Chakraborty, Alexander B. Trofimov +2
We have developed a reduced-cost framework for excited-state calculations by combining the state-specific frozen natural orbital (SS-FNO) approach with the third-order algebraic di…
physics.chem-ph2022★ 12 cited
Two-Sided Impact of Water on the Relaxation of Inner-Valence Vacancies of Biologically Relevant Molecules
Anna D. Skitnevskaya, Kirill Gokhberg, Alexander B. Trofimov +3
After ionization of an inner-valence electron of molecules, the resulting cation-radicals store substantial internal energy which, if sufficient, can trigger ejection of an additio…