CALCULATING ATOMIC PROPERTIES USING VARIATIONAL MONTE CARLO

摘要

Using variational Monte Carlo and the explicitly-correlated wave function forms optimized by Schmidt and Moskowitz, we compute a number of properties for the atoms He-Ne. The expectation value of the Hamiltonian using these wave functions contains between 70.0% and 99.8% of the correlation energy for the neutral atoms (17 parameters), 60.8% and 99.1% for selected cations (9 parameters), and 73.9% and 89.4% for selected anions (17 parameters). For those properties which sample the valence region, our results are in good agreement with previous calculations (where available). Because of-a defect in the wave function form, a substantial error is found in those properties which two electrons that are in close proximity. (C) 1995 American Institute of Physics. [References: 26]