Reference : First-principles modeling of molecular crystals: structures and stabilities, temperat...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/29130
First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
English
Hoja, Johannes mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Reilly, Anthony M. [The Cambridge Crystallographic Data Centre, Cambridge, UK]
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
19-Dec-2016
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley
Yes
International
1759-0884
1759-0876
[en] The understanding of the structure, stability, and response properties of molecular crystals at finite temperature and pressure is crucial for the field of crystal engineering and their application. For a long time, the field of crystal-structure prediction and modeling of molecular crystals has been dominated by classical mechanistic force-field methods. However, due to increasing computational power and the development of more sophisticated quantum-mechanical approximations, first-principles approaches based on density functional theory can now be applied to practically relevant molecular crystals. The broad transferability of first-principles methods is especially imperative for polymorphic molecular crystals. This review highlights the current status of modeling molecular crystals from first principles. We give an overview of current state-of-the-art approaches and discuss in detail the main challenges and necessary approximations. So far, the main focus in this field has been on calculating stabilities and structures without considering thermal contributions. We discuss techniques that allow one to include thermal effects at a first-principles level in the harmonic or quasi-harmonic approximation, and that are already applicable to realistic systems, or will be in the near future. Furthermore, this review also discusses how to calculate vibrational and elastic properties. Finally, we present a perspective on future uses of first-principles calculations for modeling molecular crystals and summarize the many remaining challenges in this field.
Researchers ; Professionals ; Students
http://hdl.handle.net/10993/29130
10.1002/wcms.1294

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