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.
K.et al.Quantum algorithms for electronic structure calculations: Particle-hole hamiltonian and optimized wave-function expansions.Phys
6 Pith papers cite this work, alongside 382 external citations. Polarity classification is still indexing.
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UNVERDICTED 6representative citing papers
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.
Accordion fixes the Jordan-Wigner mapping and co-designs compilation stages to prove O(N^4) gate count and depth for all-to-all electronic Hamiltonians, with up to 79% gate and 77% depth reductions on linear, heavy-hex, and grid architectures.
MonteQ applies Monte Carlo Tree Search in a two-level framework to optimize Pauli rotation orderings for Hamiltonian simulation, cutting CNOT counts by up to 53% versus prior compilers.
A compiler automates constant-depth GHZ and CZ chains plus logarithmic-depth CNOT chains, trading higher gate counts for reduced depth in quantum subroutines.
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.
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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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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Linear Complexity Fermionic Simulation on Quantum Devices with Hardware Connectivity Constraints
Accordion fixes the Jordan-Wigner mapping and co-designs compilation stages to prove O(N^4) gate count and depth for all-to-all electronic Hamiltonians, with up to 79% gate and 77% depth reductions on linear, heavy-hex, and grid architectures.
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MonteQ: A Monte Carlo Tree Search Based Quantum Circuit Synthesis Framework
MonteQ applies Monte Carlo Tree Search in a two-level framework to optimize Pauli rotation orderings for Hamiltonian simulation, cutting CNOT counts by up to 53% versus prior compilers.
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Automated Circuit Depth Reduction of Quantum Subroutines via Compilation
A compiler automates constant-depth GHZ and CZ chains plus logarithmic-depth CNOT chains, trading higher gate counts for reduced depth in quantum subroutines.
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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.