The Spin-MInt algorithm is proven symplectic for general K electronic states via explicit verification of the condition MJM^T = J on the coadjoint orbit of the su(K) Lie-Poisson algebra.
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Generalized unitary coupled cluster wave functions for quantum computation
14 Pith papers cite this work. Polarity classification is still indexing.
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Mass matrix assembly for implicit PIC methods can be exactly reformulated cell-by-cell as tensor-core matrix products, delivering up to 3x kernel speedup and 15% end-to-end runtime reduction in ECSIM simulations.
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
MōLe-Λ learns the full CCSD response state (T1,T2,Λ1,Λ2) from HF orbitals to deliver energies, gradients and multiple response properties.
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
PepMorph generates morphology-targeted peptides via a Transformer conditional VAE and reports 83% success under CG-MD validation.
Quantum circuits for single and double fermionic excitations on ion traps reduce MS gate counts by factors of 2 and 4 respectively by using global interactions for optimal parallelism.
Bosonic Fock encoding in a cavity, driven by SNAP and displacement pulses, produces neutrino oscillation probabilities that match theoretical predictions for two- and three-flavor cases.
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
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.
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
The paper reviews the use of the imaginary-time correlation function to extract temperature, normalization, and Rayleigh weight from XRTS spectra without model dependence.
Krylov subspace methods efficiently describe quantum evolution, operator growth, and chaos in many-body systems, with metrics like Krylov complexity and applications in open systems, QFT, and quantum computing.
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Quantum-Classical Hybrid Computation of Electron Transfer in a Cryptochrome Protein via VQE-PDFT and Multiscale Modeling
VQE-PDFT hybrid framework computes electron transfer in ErCRY4 cryptochrome protein with rates aligning to experiments using quantum circuits and QM/MM modeling.
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Morphology-Aware Peptide Discovery via Masked Conditional Generative Modeling
PepMorph generates morphology-targeted peptides via a Transformer conditional VAE and reports 83% success under CG-MD validation.
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Improved Strategies for Fermionic Quantum Simulation with Global Interactions
Quantum circuits for single and double fermionic excitations on ion traps reduce MS gate counts by factors of 2 and 4 respectively by using global interactions for optimal parallelism.
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Benchmarking thermostat algorithms in molecular dynamics simulations of a binary Lennard-Jones glass-former model
Systematic benchmarking finds Grønbech-Jensen-Farago Langevin thermostat most consistent for temperature and energy sampling in binary LJ glass simulations, at roughly double the cost and with friction-dependent diffusion.
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Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.