DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
Challenges for density functional theory,
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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.
Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
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.
Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.
I-QMapper is a Jupyter-based interactive tool that combines qubit layout construction with real-time and historical calibration analytics for error-aware mapping on superconducting NISQ devices.
citing papers explorer
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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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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Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations
Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
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A Quantum Multi-Programming Framework to Maximize Quantum Resources for the LUCJ Ansatz
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
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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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Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.
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I-QMapper: Error-Aware Layout Optimization and Device Diagnostics for NISQ Hardware
I-QMapper is a Jupyter-based interactive tool that combines qubit layout construction with real-time and historical calibration analytics for error-aware mapping on superconducting NISQ devices.