Project Details
Description
Density functional theory (DFT) has become the most popular approach for predicting chemical behaviour from first principles. However, it still suffers from a number of known problems. This proposal aims to use spherium, a newly discovered model of the uniform electron gas, to construct a radical new density functional scheme that avoids the known deficiencies of DFT while retaining the attractive speed of DFT computation. This will allow molecular and solid-state chemists to perform predictive calculations of chemical structure, bonding and reactivity in large systems with unprecedented accuracy and efficiency.
Status | Finished |
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Effective start/end date | 1/01/12 → 30/06/16 |
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