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Yi Sun1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.

概括

我们使用引导嵌入 (BE2) 开发了一种计算效率高的Coupled Cluster Singles,Doubles和 Perturbative Triples (CCSD(T)) 方法. 这种方法准确计算大分子系统的相对能量,使以前由计算成本限制的常规应用成为可能.

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