Pith. sign in

REVIEW 1 cited by

Calculate electronic excited states using neural networks with effective core potential

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 2312.15216 v1 pith:7F4SVPDS submitted 2023-12-23 physics.atom-ph

classification physics.atom-ph
keywords effectiveexcitedcoreelementsenergiesprecisionstatecalculations
verification ladder T0 review T1 audit T2 compute T3 formal

Signed reviews

No signed human review yet.

0 comments
read the original abstract

The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed traditional post-Hartree-Fock methods in precision across various systems. However, its energy uncertainty is limited to 0.01%, posing challenges in accurately determining excited states and ionization energies, especially for elements beyond the fourth period. Using effective core potentials to account for inner electrons enhances the precision of vertical excitation and ionization energies. This approach has proved effective in computing ground state energies for elements like Lithium to Gallium and in calculating energy levels and wave functions for atoms and molecules with second and fourth period elements. Additionally, by integrating effective core potentials with Ferminet, we've achieved multiple excited state calculations with a precision comparable to experimental results, marking a significant advancement in practical applications and setting a new standard for theoretical excited state calculations.

Discussion (0). Continue with ORCID to comment.

Forward citations

Cited by 1 Pith paper

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Energy-Embedded Neural Solvers for One-Dimensional Quantum Systems

    physics.comp-ph 2025-05 conditional novelty 5.0 of 10

    A neural solver with an energy-embedding layer computes ground and excited wavefunctions and energies for 1D quantum potentials with reported fidelities above 0.99998.

Pith tools