Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations
| العنوان: | Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations |
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| المؤلفون: | Carlo Gatti |
| المصدر: | Acta crystallographica. Section B, Structural crystallography and crystal chemistry (Online) 76 (2020): 724–726. doi:10.1107/S2052520620012895 info:cnr-pdr/source/autori:Gatti C./titolo:Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations/doi:10.1107%2FS2052520620012895/rivista:Acta crystallographica. Section B, Structural crystallography and crystal chemistry (Online)/anno:2020/pagina_da:724/pagina_a:726/intervallo_pagine:724–726/volume:76 |
| بيانات النشر: | International Union of Crystallography (IUCr), 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Chemical process, Quantum Chemical Topology, Computer program, Force density, Chemistry, Metals and Alloys, Orbita-free DFT, Electron, Classical and quantum forces, Crystals, Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Section (fiber bundle), Classical mechanics, Path (graph theory), Materials Chemistry, Electron densities, Quantum Crystallography, Multipole expansion, Quantum |
| الوصف: | Two distinct approaches, that ofenergyand that offorce, are adopted in quantum mechanics to get insights on chemical processes. In the second one, the net forces acting on the electrons and nuclei in a system (Ehrnefest and Hellmann–Feynman forces, respectively) are determined and alocalversion of the approach, in terms of force density fields rather than forces, has also been proposed for electrons. This is the path followed by Tsirelson & Stash (2020) in this issue ofActa Crystallographica Section B, to study for the first time the spatial distribution of the electronic forces of different nature acting in stable crystals. Interestingly, by relying on approximations taken from orbital-free DFT, all components of the inner-crystal force can be easily retrieved from multipole-model refined experimental electron densities and their derivatives. No less important is that these calculations are becoming easily doable for any X-ray density crystallographer thanks to a new version of the computer programWinXPRO, purposely developed in the study which is discussed in this commentary. |
| تدمد: | 2052-5206 |
| DOI: | 10.1107/s2052520620012895 |
| DOI: | 10.1107/S2052520620012895 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88f9bbe0e3a55f419966a93bddc4533b https://doi.org/10.1107/s2052520620012895 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....88f9bbe0e3a55f419966a93bddc4533b |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20525206 |
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| DOI: | 10.1107/s2052520620012895 |