Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

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.

Elastic deformation of soft membrane with finite thickness induced by a sessile liquid droplet

In this paper, the role of vertical component of Surface tension of a droplet on the elastic deformation of a finite-thickness flexible membrane was theoretically analyzed using Hankel transformation. The vertical displacement at the Surface was derived and can be reduced to Lester's or Rusanov's solutions when the thickness is infinite. Moreover, some Simulations of the effect of a liquid droplet on a membrane with a finite thickness were made. The numerical results showed that there exists a saturated membrane thickness of the order of millimeter, when the thickness of a membrane is larger than such a value, the membrane can be regarded as a half-infinite body. Further numerical calculations for soft membrane whose thickness is far below the saturated thickness were made. By comparison between the maximum vertical displacement of an ultrathin soft membrane and a half-infinite body, we found that Lester's or Rusanov's solutions for a half-infinite body cannot correctly describe Such cases. In other words, the thickness of a soft membrane has great effect on the surface deformation of the ultrathin membrane induced by a liquid droplet. (C) 2009 Elsevier Inc. All rights reserved.

平面几何问题解决过程中的元认知实验研究

This study was based on the cognitive-metacognitive model of mathematical problem solving established by Lester & Garofalo(1985). The method of protocal analysis was used and 19 excellent students(9 male and 10 female) & 19 learning-disabled students(11 male and 8 female) in middle school(grade 3)were tested and interviewed during they solved plane geometry problems. The main results showed as follows: (1) There was a significant difference between excellent students and learning-disabled students on time-assignment when they solved plane geometry problems. Excellent students used more time on phase organization and less time on phase execution. There was no difference on phases orientation and verification. (2) Excellent students showed higher metacognitive level than learning-disabled students. The deference existed in phases orientation and organization. Excellent students reported more metacognitive sentences in phases orientation and organization than learning-disabled students. They had more self-awareness and goal-awareness. They had more "knowledge about what they know" and "knowledge about what they should use". They designed more globle goal and subgoals and made more self-evaluation. (3) Both the excellent students' and learning-disabled students' self-checking level should be improved.