Various approximate estimates of the nuclear forces were proposed and tested in the framework of the QMC methods. From the results on H2 and LiH it emerges that computing HFT+ψ at the VMC level using a ψT whose Jastrow factor was optimized by minimizing the energy, can be an accurate and viable approach to obtain forces. As a result, the computed equilibrium distances were in accurate agreement with the experimental ones.
Computing accurate forces in quantum Monte Carlo using Pulay's corrections and energy minimization
Casalegno M.;
2003-01-01
Abstract
Various approximate estimates of the nuclear forces were proposed and tested in the framework of the QMC methods. From the results on H2 and LiH it emerges that computing HFT+ψ at the VMC level using a ψT whose Jastrow factor was optimized by minimizing the energy, can be an accurate and viable approach to obtain forces. As a result, the computed equilibrium distances were in accurate agreement with the experimental ones.File in questo prodotto:
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