INVESTIGATION ON A CLASS OF WAVEFUNCTIONS WITH SYMPLECTIC SYMMETRY

作     者：刘成卜 曾宗浩 孙家钟 

作者机构：Institute of Theoretical Chemistry School of Chemistry Shandong University Jinan 250100 PRCInstitute of Biophysics Academia Sinica Beijing 100080 PRCInstitute of Theoretical Chemistry Jilin University Chang chun 130023 PRC 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1990年第35卷第24期

页      面：2057-2061页

核心收录：

学科分类：07[理学] 08[工学] 

主　　题：symplectic symmetry density matrix natural expansion. 

摘      要：n-Electron wavefunctions built up by the symplectic group chain Sp(2λ) Sp(2λ-2) … Sp(2)constitute a complete set in their space. Based on this complete set, some new quantum chemistry calculational methods can be proposed, while some problems, e. g. the N-representability, the eigenvalues of reduced density matrix and the natural expansion of wavefunction, can also be analysed more profoundly. We have investigated a class wavefunctions taken out of this complete set. In this note we will give a brief introduction to the main theoretical results, as the related quantum chemistry calculations are still underway.