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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Quantum algorithm for photodissociation wavefunction propagation on quantum computers via split-operator, QFT, dilated non-unitary absorber, and Hadamard-test autocorrelation, matching benchmarks on NOCl under ideal conditions with noise robustness.
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
The Pauli principle and nuclear spin isomers of ammonia molecules significantly reshape collective light-matter coupling in infrared cavities, demonstrated via numerical simulations for two molecules and an analytical model for ensembles.
Numerical tests on coupled oscillator models show that the local diabatic representation converges faster than the Born-Huang approach for strong vibronic couplings.
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.
Compares Lindblad, stochastic Schrödinger, and non-Hermitian methods for dissipative Na2-cavity dynamics and shows rotational nonadiabatic effects.
A perspective article surveying Floquet nonadiabatic dynamics methods and their applications to electron transfer, quantum transport, carrier dynamics, and multicolor engineering in light-driven systems.
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On the Symplectic Propagation of the Spin-MInt Algorithm for Non-Adiabatic Quantum Dynamics
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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Nuclear Spin Isomers and the Pauli Principle in Polaritonic Chemistry
The Pauli principle and nuclear spin isomers of ammonia molecules significantly reshape collective light-matter coupling in infrared cavities, demonstrated via numerical simulations for two molecules and an analytical model for ensembles.
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Exponential convergence of the local diabatic representation for nonadiabatic models
Numerical tests on coupled oscillator models show that the local diabatic representation converges faster than the Born-Huang approach for strong vibronic couplings.
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Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.
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Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities
A perspective article surveying Floquet nonadiabatic dynamics methods and their applications to electron transfer, quantum transport, carrier dynamics, and multicolor engineering in light-driven systems.