Variational determination of the two‐electron reduced density matrix: A tutorial review.
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| Title: | Variational determination of the two‐electron reduced density matrix: A tutorial review. |
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| Authors: | Eugene DePrince, A. |
| Source: | WIREs: Computational Molecular Science; Jan/Feb2024, Vol. 14 Issue 1, p1-23, 23p |
| Subject Terms: | DENSITY matrices, SEMIDEFINITE programming, WAVE functions, QUANTUM chemistry, STRUCTURAL analysis (Engineering) |
| Abstract: | The two‐electron reduced density matrix (2RDM) carries enough information to evaluate the electronic energy of a many‐electron system. The variational 2RDM (v2RDM) approach seeks to determine the 2RDM directly, without knowledge of the wave function, by minimizing this energy with respect to variations in the elements of the 2RDM, while also enforcing known N‐representability conditions. In this tutorial review, we provide an overview of the theoretical underpinnings of the v2RDM approach and the N‐representability constraints that are typically applied to the 2RDM. We also discuss the semidefinite programming (SDP) techniques used in v2RDM computations and provide enough Python code to develop a working v2RDM code that interfaces to the libSDP library of SDP solvers. This article is categorized under:Electronic Structure Theory > Ab Initio Electronic Structure MethodsSoftware > Quantum Chemistry [ABSTRACT FROM AUTHOR] |
| Copyright of WIREs: Computational Molecular Science is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Complementary Index |
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