تقرير
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
| العنوان: | Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities |
|---|---|
| المؤلفون: | McCarty, Ryan J., Perchak, Dennis, Pederson, Ryan, Evans, Robert, Qiu, Yiheng, White, Steven R., Burke, Kieron |
| المصدر: | Phys. Rev. Lett. 125, 266401 (2020) |
| سنة النشر: | 2020 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Physics - Computational Physics |
| الوصف: | Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP-DFT calculations can overcome the convergence problems of Kohn-Sham DFT. Comment: 6 pages, 3 figures, 2 tables |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevLett.125.266401 |
| URL الوصول: | http://arxiv.org/abs/2007.01890 |
| رقم الأكسشن: | edsarx.2007.01890 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevLett.125.266401 |
|---|