تقرير
Quantum information analysis of electronic states at different molecular structures
| العنوان: | Quantum information analysis of electronic states at different molecular structures |
|---|---|
| المؤلفون: | Barcza, G., Legeza, Ö., Marti, K. H., Reiher, M. |
| المصدر: | Phys. Rev. A 83, 012508 (2011) |
| سنة النشر: | 2010 |
| المجموعة: | Condensed Matter Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Quantum Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics |
| الوصف: | We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches. |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevA.83.012508 |
| URL الوصول: | http://arxiv.org/abs/1008.4607 |
| رقم الأكسشن: | edsarx.1008.4607 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevA.83.012508 |
|---|