Making theoretical chemistry useful to practicing chemists as researchers and educators
Chemistry is concerned with understanding and predicting the interactions and properties of matter. A valuable tool towards this goal is Density Functional Theory, which asserts that all ground-state properties can be determined using the charge density alone. Conceptual Density Functional Theory (CDFT) has given rigorous definitions for a variety of chemical concepts such as electronegativity and chemical hardness, though use of these definitions often requires knowledge of the system beyond just the ground-state charge density. Applied Density Functional Theory (ADFT) seeks to extract these ...
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