CORDIS Project
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This project explores reduced density matrix functional theory as a computational method to accurately predict chemical properties, particularly for heavy elements. It aims to develop a new approach that overcomes limitations of existing methods in describing bond formation and breaking.
Computational chemistry (CC) methods supply approximate solutions to the Schrödinger equation (SE) and make it possible to compute a wide range of chemical properties. A problem is, however, that the work horse method in CC, Kohn-Sham Density Functional Theory, cannot always describe the process of chemical bonds breaking or formation accurately (the errors produced in H2 dissociation are a simple example).
Wave function-based methods are more reliable but their computational cost is prohibitiv…
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