A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

详细信息    查看全文

• 作者：Peter A. Limacher ; Paul W. Ayers ; Paul A. Johnson ; Stijn De Baerdemacker ; Dimitri Van Neck ; Patrick Bultinck
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：March 12, 2013
• 年：2013
• 卷：9
• 期：3
• 页码：1394-1401
• 全文大小：395K
• 年卷期：v.9,no.3(March 12, 2013)
• ISSN：1549-9626

文摘

We propose an approach to the electronic structure problem based on noninteracting electron pairs that has similar computational cost to conventional methods based on noninteracting electrons. In stark contrast to other approaches, the wave function is an antisymmetric product of nonorthogonal geminals, but the geminals are structured so the projected Schr枚dinger equation can be solved very efficiently. We focus on an approach where, in each geminal, only one of the orbitals in a reference Slater determinant is occupied. The resulting method gives good results for atoms and small molecules. It also performs well for a prototypical example of strongly correlated electronic systems, the hydrogen atom chain.