The effects of low-level PES on the overall accuracy of the final surface constructed by using hierarchical construction were investigated with the constructions of a number of global surfaces for the H3 system at UHF...The effects of low-level PES on the overall accuracy of the final surface constructed by using hierarchical construction were investigated with the constructions of a number of global surfaces for the H3 system at UHF （UMP2, DFT-B3LYP, UCCSD（T））/vtz, and UCCSD（T）/avqz levels of theory. The total reaction probabilities for the H＋H2 reaction calculated on these surfaces revealed that the accuracy of UCCSD（T）/avqz surface is very close to the well-known BKMP2 surface, while the UCCSD（T）/vtz PES has a slightly higher barrier. In contrast, the low-level theories （UHF, UMP2, DFT-B3LYP） with vtz basis set can only provide a qualitative description of this simplest reaction despite the fact that they are widely used to study reactions in complex systems. On the other hand, although these theories are not accurate on describing the reaction, they can be used to provide the low- level PESs for hierarchical construction of the UCCSD（T）/avqz PES with the number of UCCSD（T）/avqz energies substantially reduced.展开更多
The adaptability of features definition to applications is an essential condition for implementing feature based design. This paper makes attempt to present a hierarchical definition structure of features. The propos...The adaptability of features definition to applications is an essential condition for implementing feature based design. This paper makes attempt to present a hierarchical definition structure of features. The proposed scheme divides feature definition into application level, form level and geometric level, and provides links between different levels with feature semantics interpretation and enhanced geometric face adjacent graph. respectively. The results not only enable feature definition to abate from the specific dependence and become more extensive, but also provide a theoretical foundation for establishing the concurrent feature based design process model.展开更多
We study CFG parse tree enumeration in this paper. By dividing the set of all parse trees into infinite hierarchies according to height of parse tree, the hierarchical lexicographic order on the set of parse trees is ...We study CFG parse tree enumeration in this paper. By dividing the set of all parse trees into infinite hierarchies according to height of parse tree, the hierarchical lexicographic order on the set of parse trees is established. Then grammar-based algorithms for counting and enumerating CFG parse trees in this order are presented. To generate a parse tree of height n, the time complexity is O（n）. If τ is a lowest parse tree for its yield, then O（n） =O（｜｜τ｜｜ ＋ 1）, where ｜｜τ｜｜ is the length of the sentence （yield） generated by τ. The sentence can be obtained as a by-product of the parse tree. To compute sentence from its parse tree （needn＇t be lowest one）, the time complexity is O（node）＋O（｜｜τ｜｜ ＋ 1）, where node is the number of non-leaf nodes of parse tree τ. To generate both a complete lowest parse tree and its yield at the same time, the time complexity is O（｜｜τ｜｜ ＋ 1）.展开更多
文摘The effects of low-level PES on the overall accuracy of the final surface constructed by using hierarchical construction were investigated with the constructions of a number of global surfaces for the H3 system at UHF （UMP2, DFT-B3LYP, UCCSD（T））/vtz, and UCCSD（T）/avqz levels of theory. The total reaction probabilities for the H＋H2 reaction calculated on these surfaces revealed that the accuracy of UCCSD（T）/avqz surface is very close to the well-known BKMP2 surface, while the UCCSD（T）/vtz PES has a slightly higher barrier. In contrast, the low-level theories （UHF, UMP2, DFT-B3LYP） with vtz basis set can only provide a qualitative description of this simplest reaction despite the fact that they are widely used to study reactions in complex systems. On the other hand, although these theories are not accurate on describing the reaction, they can be used to provide the low- level PESs for hierarchical construction of the UCCSD（T）/avqz PES with the number of UCCSD（T）/avqz energies substantially reduced.
文摘The adaptability of features definition to applications is an essential condition for implementing feature based design. This paper makes attempt to present a hierarchical definition structure of features. The proposed scheme divides feature definition into application level, form level and geometric level, and provides links between different levels with feature semantics interpretation and enhanced geometric face adjacent graph. respectively. The results not only enable feature definition to abate from the specific dependence and become more extensive, but also provide a theoretical foundation for establishing the concurrent feature based design process model.
基金Supported by the National Natural Science Foundation of China (Grant Nos. 60273023, 60721061)
文摘We study CFG parse tree enumeration in this paper. By dividing the set of all parse trees into infinite hierarchies according to height of parse tree, the hierarchical lexicographic order on the set of parse trees is established. Then grammar-based algorithms for counting and enumerating CFG parse trees in this order are presented. To generate a parse tree of height n, the time complexity is O（n）. If τ is a lowest parse tree for its yield, then O（n） =O（｜｜τ｜｜ ＋ 1）, where ｜｜τ｜｜ is the length of the sentence （yield） generated by τ. The sentence can be obtained as a by-product of the parse tree. To compute sentence from its parse tree （needn＇t be lowest one）, the time complexity is O（node）＋O（｜｜τ｜｜ ＋ 1）, where node is the number of non-leaf nodes of parse tree τ. To generate both a complete lowest parse tree and its yield at the same time, the time complexity is O（｜｜τ｜｜ ＋ 1）.
