تقرير
Diagrammatic Monte Carlo for electronic correlation in molecules: high-order many-body perturbation theory with low scaling
| العنوان: | Diagrammatic Monte Carlo for electronic correlation in molecules: high-order many-body perturbation theory with low scaling |
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| المؤلفون: | Bighin, G., Ho, Q. P., Lemeshko, M., Tscherbul, T. V. |
| سنة النشر: | 2022 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining accurate correlation energies up to n = 5, with quadratic scaling in the number of basis functions. Our technique reduces the computational complexity of the molecular many-fermion correlation problem, opening up the possibility of low-scaling, accurate stochastic computations for a wide class of many-body systems described by Hugenholtz diagrams. Comment: 6+4 pages, 2+1 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.108.045115 |
| URL الوصول: | http://arxiv.org/abs/2203.12666 |
| رقم الأكسشن: | edsarx.2203.12666 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.108.045115 |
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