دورية أكاديمية
Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets.
| العنوان: | Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets. |
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| المؤلفون: | Boffi NM; Department of Physical Electronics, Tel-Aviv University, Tel-Aviv 69978, Israel., Jain M; Department of Physics, Indian Institute of Science, Bangalore 560012, India., Natan A; Department of Physical Electronics, Tel-Aviv University, Tel-Aviv 69978, Israel. |
| المصدر: | The Journal of chemical physics [J Chem Phys] 2016 Feb 28; Vol. 144 (8), pp. 084104. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S. |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: | Publication: New York, NY : American Institute of Physics Original Publication: Lancaster, Pa., American Institute of Physics. |
| مستخلص: | A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations. |
| تواريخ الأحداث: | Date Created: 20160303 Date Completed: 20160803 Latest Revision: 20160302 |
| رمز التحديث: | 20221213 |
| DOI: | 10.1063/1.4942187 |
| PMID: | 26931678 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Scitation. | تدمد: | 1089-7690 |
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| DOI: | 10.1063/1.4942187 |