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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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.
A neural network LDA functional overfit to water data achieves 1 kcal/mol errors on ionization and atomization energies and matches PBE/B3LYP on WATER27 binding energies after transfer learning from one datum.
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.
XRTS benchmark on warm dense Al demonstrates that uniform-electron-gas models overestimate plasmon resonance energy by up to 8 eV while ab initio calculations including disorder agree with experiment.
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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Overfitting by design: neural network density functionals for water
A neural network LDA functional overfit to water data achieves 1 kcal/mol errors on ionization and atomization energies and matches PBE/B3LYP on WATER27 binding energies after transfer learning from one datum.
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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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A Momentum-Resolved X-ray Thomson Scattering Benchmark of Electronic-Response Models in Warm Dense Aluminium
XRTS benchmark on warm dense Al demonstrates that uniform-electron-gas models overestimate plasmon resonance energy by up to 8 eV while ab initio calculations including disorder agree with experiment.