I. INTRODUCTIONIt is needed to deal with large-molecule systems where ab initio calculations are applied to the fields such as cluster chemistry, biology, pharmacology, etc. It is crucial to expand the capacity of com...I. INTRODUCTIONIt is needed to deal with large-molecule systems where ab initio calculations are applied to the fields such as cluster chemistry, biology, pharmacology, etc. It is crucial to expand the capacity of computation and to lower the expenses. However, the development of traditional SCF method is suffering from three limitations : (ⅰ) CPU bound, (ⅱ) I/O bound and (ⅲ) convergence of iteration on large molecules (or molecules with large-size basis set).展开更多
For the development of applications of ab initio calculations, it is crucial to expand the computation capacity and lower the expense. In the conventional SCF procedure, as is well known, it is necessary to save a tre...For the development of applications of ab initio calculations, it is crucial to expand the computation capacity and lower the expense. In the conventional SCF procedure, as is well known, it is necessary to save a tremendous number of the two-electron integrals. In general,展开更多
Ⅰ. INTRODUCTIONSmall atomic dusters ranging from two to a few hundred atoms per cluster, also referred to as microclusters, attract great interest of physists, chemists and material scientists since 1980’s because o...Ⅰ. INTRODUCTIONSmall atomic dusters ranging from two to a few hundred atoms per cluster, also referred to as microclusters, attract great interest of physists, chemists and material scientists since 1980’s because of their peculiar behaviors and potential for industrial applications. The coulombic explosion is known as one of the remarkable properties inherent in microdusters. Experiments have shown that some positively charged dusters（cluster cations）, M<sub>n</sub><sup>m+</sup>展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘I. INTRODUCTIONIt is needed to deal with large-molecule systems where ab initio calculations are applied to the fields such as cluster chemistry, biology, pharmacology, etc. It is crucial to expand the capacity of computation and to lower the expenses. However, the development of traditional SCF method is suffering from three limitations : (ⅰ) CPU bound, (ⅱ) I/O bound and (ⅲ) convergence of iteration on large molecules (or molecules with large-size basis set).
基金Project supported by the National Natural Science Foundation of China.
文摘For the development of applications of ab initio calculations, it is crucial to expand the computation capacity and lower the expense. In the conventional SCF procedure, as is well known, it is necessary to save a tremendous number of the two-electron integrals. In general,
文摘Ⅰ. INTRODUCTIONSmall atomic dusters ranging from two to a few hundred atoms per cluster, also referred to as microclusters, attract great interest of physists, chemists and material scientists since 1980’s because of their peculiar behaviors and potential for industrial applications. The coulombic explosion is known as one of the remarkable properties inherent in microdusters. Experiments have shown that some positively charged dusters（cluster cations）, M<sub>n</sub><sup>m+</sup>
