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physics.chem-ph2022
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
Davood Dar, Saswata Roy, Neepa T. Maitra
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysic…
physics.chem-ph2022★ 12 cited
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
Davood Dar, Lionel Lacombe, Neepa T. Maitra
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true in…