تقرير
From real materials to model Hamiltonians with density matrix downfolding
| العنوان: | From real materials to model Hamiltonians with density matrix downfolding |
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| المؤلفون: | Zheng, Huihuo, Changlani, Hitesh J., Williams, Kiel T., Busemeyer, Brian, Wagner, Lucas K. |
| المصدر: | Frontiers in Physics 6:43 (2018) |
| سنة النشر: | 2017 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Materials Science |
| الوصف: | Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a conundrum: how do we extract useful physical models and insight from these simulations? In this article, we present a formal theory of downfolding--extracting an effective Hamiltonian from first-principles calculations. The theory maps the downfolding problem into fitting information derived from wave functions sampled from a low-energy subspace of the full Hilbert space. Since this fitting process most commonly uses reduced density matrices, we term it density matrix downfolding (DMD). Comment: 24 pages, 12 figures; Huihuo Zheng and Hitesh J. Changlani contributed equally to this work |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.3389/fphy.2018.00043 |
| URL الوصول: | http://arxiv.org/abs/1712.00477 |
| رقم الأكسشن: | edsarx.1712.00477 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.3389/fphy.2018.00043 |
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