New Frontiers in Multiscale Modelling of Advanced Materials
Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended material...
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| Μορφή: | Online |
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Frontiers Media SA
2021
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| Διαθέσιμο Online: | 18875 |
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| _version_ | 1869527552406585344 |
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| author | Simone Taioli Maurizio Dapor Nicola M. Pugno |
| author_browse | Maurizio Dapor Nicola M. Pugno Simone Taioli |
| author_facet | Simone Taioli Maurizio Dapor Nicola M. Pugno |
| author_sort | Simone Taioli |
| collection | Directory of Open Access Books |
| description | Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense. |
| format | Online |
| id | doab-20.500.12854ir-54574 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | Frontiers Media SA |
| publisherStr | Frontiers Media SA |
| record_format | ojs |
| spelling | doab-20.500.12854ir-545742024-04-11T15:10:31Z New Frontiers in Multiscale Modelling of Advanced Materials Simone Taioli Maurizio Dapor Nicola M. Pugno TA1-2040 TA401-492 molecular dynamics simulations Classical and Quantum Monte Carlo methods ab-initio macromolecular complex Materials characterization Multiscale and Hierarchical modeling mechanical Electronic and optical properties of solids Carbon-based systems materials growth Density-functional thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense. 2021-02-11T20:54:17Z 2021-02-11T20:54:17Z 2016-04-07 11:22:02 2016 book 18875 16648714 9782889197552 https://directory.doabooks.org/handle/20.500.12854/54574 eng Frontiers Research Topics image/jpeg Attribution 4.0 International http://www.frontiersin.org/books/New_Frontiers_in_Multiscale_Modelling_of_Advanced_Materials/777#nogo http://journal.frontiersin.org/researchtopic/3121/new-frontiers-in-multiscale-modelling-of-advanced-materials Frontiers Media SA 10.3389/978-2-88919-755-2 10.3389/978-2-88919-755-2 bf5ce210-e72e-4860-ba9b-c305640ff3ae 9782889197552 91 open access |
| spellingShingle | TA1-2040 TA401-492 molecular dynamics simulations Classical and Quantum Monte Carlo methods ab-initio macromolecular complex Materials characterization Multiscale and Hierarchical modeling mechanical Electronic and optical properties of solids Carbon-based systems materials growth Density-functional thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology Simone Taioli Maurizio Dapor Nicola M. Pugno New Frontiers in Multiscale Modelling of Advanced Materials |
| title | New Frontiers in Multiscale Modelling of Advanced Materials |
| title_full | New Frontiers in Multiscale Modelling of Advanced Materials |
| title_fullStr | New Frontiers in Multiscale Modelling of Advanced Materials |
| title_full_unstemmed | New Frontiers in Multiscale Modelling of Advanced Materials |
| title_short | New Frontiers in Multiscale Modelling of Advanced Materials |
| title_sort | new frontiers in multiscale modelling of advanced materials |
| topic | TA1-2040 TA401-492 molecular dynamics simulations Classical and Quantum Monte Carlo methods ab-initio macromolecular complex Materials characterization Multiscale and Hierarchical modeling mechanical Electronic and optical properties of solids Carbon-based systems materials growth Density-functional thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology |
| topic_facet | TA1-2040 TA401-492 molecular dynamics simulations Classical and Quantum Monte Carlo methods ab-initio macromolecular complex Materials characterization Multiscale and Hierarchical modeling mechanical Electronic and optical properties of solids Carbon-based systems materials growth Density-functional thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology |
| url | 18875 |
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