After molecular structure of UF6 is optimized,molecular vibrational frequencies are calculated by LDA and GGA approaches. Some thermodynamic parameters are calculated based on the principle of statistic mechanics. Var...After molecular structure of UF6 is optimized,molecular vibrational frequencies are calculated by LDA and GGA approaches. Some thermodynamic parameters are calculated based on the principle of statistic mechanics. Various functionals such as PWC,VWN,VWNPB,PW91,BP,PBE,RPBE,BOP with various basis sets such as MIN,DN,DND and DNP are used. The small basis sets,MIN and DN,can arrive at self-consistency. DMol3 can save more CPU’s time and resource than all electron calculations including Hartree-Fock and DFT with Gaussian code,so it should be introduced in some research,especially on compounds of lanthanide and actinide. However,comparing with the results from classical DFT,the new calculation may accompany a rather large error.展开更多
In Chinese high schools, the pursuit of the best way toteach English has been always stressed. This paper describes thetypical approaches adopted for English teaching, i.e. thetraditional Chinese teaching approaches a...In Chinese high schools, the pursuit of the best way toteach English has been always stressed. This paper describes thetypical approaches adopted for English teaching, i.e. thetraditional Chinese teaching approaches and the contemporarycommunicative approaches. For some time, some teachers havefelt that the communicative approaches are appropriate whileothers prefer the traditional Chinese approaches. How can oneevaluate these approaches? We think that different approacheshave their respective advantages and disadvantages. It is knownthat these approaches are based on the analysis of the typicallearning processes, i.e. bottom-up and top-down processesseparately. Since the two typical learning processes are notperfect and both have their deficiencies, an interactive-compensatory learning process is proposed. The new processingstrategy is considered superior because it deals with theshortcomings inherent in other models of learning; it absorbstheir advantages and overcomes their shortcomings. We present ahybrid English teaching approach based on the interactive-compensatory learning processing strategy for students. Thishybrid approach is expected to be more efficient and practical inimproving students' language competence and communicativecompetence. The procedures for this new teaching approach aregiven, and the efficiency and superiority of this approach aredemonstrated practically.展开更多
文摘After molecular structure of UF6 is optimized,molecular vibrational frequencies are calculated by LDA and GGA approaches. Some thermodynamic parameters are calculated based on the principle of statistic mechanics. Various functionals such as PWC,VWN,VWNPB,PW91,BP,PBE,RPBE,BOP with various basis sets such as MIN,DN,DND and DNP are used. The small basis sets,MIN and DN,can arrive at self-consistency. DMol3 can save more CPU’s time and resource than all electron calculations including Hartree-Fock and DFT with Gaussian code,so it should be introduced in some research,especially on compounds of lanthanide and actinide. However,comparing with the results from classical DFT,the new calculation may accompany a rather large error.
文摘In Chinese high schools, the pursuit of the best way toteach English has been always stressed. This paper describes thetypical approaches adopted for English teaching, i.e. thetraditional Chinese teaching approaches and the contemporarycommunicative approaches. For some time, some teachers havefelt that the communicative approaches are appropriate whileothers prefer the traditional Chinese approaches. How can oneevaluate these approaches? We think that different approacheshave their respective advantages and disadvantages. It is knownthat these approaches are based on the analysis of the typicallearning processes, i.e. bottom-up and top-down processesseparately. Since the two typical learning processes are notperfect and both have their deficiencies, an interactive-compensatory learning process is proposed. The new processingstrategy is considered superior because it deals with theshortcomings inherent in other models of learning; it absorbstheir advantages and overcomes their shortcomings. We present ahybrid English teaching approach based on the interactive-compensatory learning processing strategy for students. Thishybrid approach is expected to be more efficient and practical inimproving students' language competence and communicativecompetence. The procedures for this new teaching approach aregiven, and the efficiency and superiority of this approach aredemonstrated practically.
