Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)

Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li₂(X ¹Σ⁺_g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy E_L (E_L  Ψ⁻¹_THΨ_T, where Ψ_T denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies.

Optimization of tried wave-function in quantum monte-carlo method

A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used to calculate the energies of molecules, such as H-2, Li-2, H-3+, H-3 and H-4. Good results were obtained.

A ground hydrologic model with inclusion of a layer of vegetation canopy that can interact with general-circulation model

In this paper, a ground hydrologic model(GHM) is presented in which the vapor, heat and momentum exchanges between ground surface covers (including vegetation canopy) and atmosphere is described more realistically. The model is used to simulate three sets of field data and results from the numerical simulation agree with the field data well. GHM has been tested using input data generated by general circulation model (GCM) runs for both the North American regions and the Chinese regions, The results from GHM are quite different from those of GHMs in GCMs. It shows that a more active concerted effort on the land surface process study to provide a physically realistic GHM for predicting the exchange between land and atmosphere is important and necessary.