تقرير
Multilevel Density Functional Theory
| العنوان: | Multilevel Density Functional Theory |
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| المؤلفون: | Marrazzini, Gioia, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik |
| سنة النشر: | 2020 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. In MLDFT, the Kohn-Sham equations are solved in the MO basis for the active part only, while keeping the inactive density frozen. This results in a reduction of computational cost. We outline the theory and implementation, and discuss applications to aqueous solutions of methyloxirane and glycidol. Comment: 33 pages and 9 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1021/acs.jctc.0c00940 |
| URL الوصول: | http://arxiv.org/abs/2009.05333 |
| رقم الأكسشن: | edsarx.2009.05333 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1021/acs.jctc.0c00940 |
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