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Showing 1 to 1 of 1 for “"Quantum Nuclei"”.
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Electron-ion correlation and finite-size effects in quantum Monte Carlo simulations
… of a mixture of electrons and ions using the quantum Monte Carlo method. In many electronic structure studies, purely electronic properties are calculated on a static potential energy surface generated by ``clamped'' ions. This can lead to quantitative errors, for example, in the prediction of …