A unified framework for functional theories of quantum systems is introduced via scopes of observables and fixed Hamiltonian parts, enabling general proofs of universal functionals, convexity, differentiability, representability, and Hohenberg-Kohn-type uniqueness across variants.
and Helgaker, Trygve and Savin, Andreas and Adamo, Carlo and Aradi, B
6 Pith papers cite this work. Polarity classification is still indexing.
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Constraint-aware neural networks clone known semilocal XC functionals more accurately in self-consistent calculations, transfer well from molecules to solids, and outperform unconstrained models across multiple tests.
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Presents a Moreau-Yosida regularized inversion framework in periodic Sobolev spaces to recover Kohn-Sham exchange-correlation potentials via proximal mapping and limiting procedure.
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.
Review summarizing theoretical foundations, recent algorithmic advances, open-shell singlet treatments, transition properties, and applications of orbital-optimized DFT to Rydberg, charge-transfer, and core excitations.
citing papers explorer
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Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Constraint-aware neural networks clone known semilocal XC functionals more accurately in self-consistent calculations, transfer well from molecules to solids, and outperform unconstrained models across multiple tests.
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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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.