Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
4 Pith papers cite this work. Polarity classification is still indexing.
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2026 4verdicts
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A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
citing papers explorer
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
The paper establishes an exact N-centered ensemble DFT formalism unifying neutral and charged excitations and introduces three practical strategies: weight-dependent scaling of ground-state functionals, quasi-degenerate ensemble perturbation theory, and quantum bath embedding for excited states.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.