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20142023
most citedRecent developments in the PySCF program package

1.2k citations · 1.7k across the 17 of their papers we have counts for

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physics.chem-ph2023

Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction Theory

Ilia M. Mazin, Alexander Yu. Sokolov

We report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectr…

physics.chem-ph2023★ 21 cited

Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra

Samragni Banerjee, Alexander Yu. Sokolov

Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species r…