Electronic structure reading group - Exact constraint of exchange-correlation
Event details
| Date | 15.06.2026 |
| Hour | 16:00 › 17:30 |
| Speaker | Niklas Schmitz |
| Location | |
| Category | Conferences - Seminars |
| Event Language | English |
The accuracy of density-functional theory calculations hinges on the exchange-correlation (XC) functional approximation. While many XC functionals are obtained from parameter fitting to data from experiment or more costly many-body quantum chemistry calculations, several of the most widely used XC approximations were constructed primarily on satisfaction of known mathematical constraints (additivity, scaling limits, properties of the uniform electron gas, etc...). About 20 such known constraints are reviewed in [1], and in this session we will discuss them selectively.
[1] Aaron D. Kaplan, Mel Levy, John P. Perdew. 2023. The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory. Annual Review Physical Chemistry. 74:193-218. https://doi.org/10.1146/annurev-physchem-062422-013259
[1] Aaron D. Kaplan, Mel Levy, John P. Perdew. 2023. The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory. Annual Review Physical Chemistry. 74:193-218. https://doi.org/10.1146/annurev-physchem-062422-013259
Practical information
- Expert
- Free
Organizer
- Noé Blassel
Contact
- Noé Blassel