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Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
Solving the electronic structure problem of molecules and solids to high accuracy is a major
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …
challenge in quantum chemistry and condensed matter physics. The rapid emergence and …
Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
We report modifications of the ph-AFQMC algorithm that allow the use of large time steps
and reliable time step extrapolation. Our modified algorithm eliminates size-consistency …
and reliable time step extrapolation. Our modified algorithm eliminates size-consistency …
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
An important concern related to the performance of Li-ion batteries is the formation of a solid
electrolyte interphase on the surface of the anode. This film is formed from the …
electrolyte interphase on the surface of the anode. This film is formed from the …
Interfacing branching random walks with Metropolis sampling: constraint release in auxiliary-field quantum Monte Carlo
ZY ** Auxiliary Field Quantum Monte Carlo (AFQMC) for use in ab initio simulations of …