Strong Electron Correlation and Multireference Methods - Maple Application Center
Application Center Applications Strong Electron Correlation and Multireference Methods

Strong Electron Correlation and Multireference Methods

: Jacob Wardzala
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A wide range of popular and efficient quantum mechanical methods rely on single Slater determinants. While effective for many chemical systems, they often fall short for systems of interest, especially in modern research applications. Single Slater determinants fail to properly characterize systems including heavy metal complexes (like transition metals, lanthanides and actinides) and far from equilibrium interactions like bond breakings. Such systems are common in a wide range of interesting applications, from superconductors to to metal-insulator transitions. Instead, these strongly correlated materials are more readily modeled by multireference methods. Such methods go beyond the single determinant representation by including both the ground state electron configuration and a range of excited state configurations. Application uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 07, 2023
Created In: Maple 2022
Language: English

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