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physics.chem-ph2026
A Noble-Gas-Centered Coordinate for Within-Period Atomic Property Trends
Jonathan Washburn, Megan Simons, Elshad Allahyarov
We introduce a single dimensionless landscape function , , on the noble-gas-centred coordinate , and sho…
physics.chem-ph2025
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems
Muhammed A. Dada, Sarah Pak, Matthew N. Ward +2
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electro…