CORDIS Project
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This research aims to enhance conceptual density functional theory (CDFT) by integrating it with multireference quantum chemistry methods. The goal is to apply CDFT to complex chemical systems, providing insights into molecular reactivity and enabling the design of molecules with specific properties.
Although it is much newer than orbital-based approaches, conceptual density functional theory (CDFT) has established itself as an important tool for understanding the properties and chemical reactivity of molecules and materials.
Until now, CDFT has been mainly applied using single Slater determinant (single-reference) quantum chemistry methods, chiefly Kohn-Sham density functional theory.
In contrast to orbital-based interpretive tools, however, this is not an intrinsic limitation of
CDFT: the…
VRIJE UNIVERSITEIT BRUSSEL
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Canada, Hamilton
Type: University / higher education
Activity type: Higher or Secondary Education Establishments
SME: No
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