A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
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New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.
citing papers explorer
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Complex Absorbing Potential Green's Function Methods for Resonances
A CAP-GW method is developed for approximating positions and lifetimes of shape resonances in small molecular anions, validated on N2^-, CO^-, and others with accuracy comparable to wavefunction-based approaches.
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Feasibility of performing quantum chemistry calculations on quantum computers
New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
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Accurate starting points for one-shot $G_0W_0$ and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionals
Effective tuning of range-separated hybrid functionals supplies accurate starting orbitals for one-shot G0W0 and BSE calculations that match reference ionization potentials and neutral excitation energies across molecules and clusters.