Electronic Structure and Modeling of Materials
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Electronic Materials".
Deadline for manuscript submissions: closed (15 November 2021) | Viewed by 287
Special Issue Editor
Interests: physical properties of materials with ab-initio and empirical methods; quantum transport in nanostructures; molecular dynamics; electromagnetic response of living cells; plasmonics; composites and homogenization; computational physics
Special Issue Information
Dear colleagues,
In this Special Issue dedicated to electronic structures and modeling of materials, we present various facets in computational material science as tools for the quantitative and qualitative description, and characterization of materials, and for uncovering new ones with new functionalities. Ab initio methods like state-of-the-art density functional theory with its many extensions (i.e., density functional perturbation theory, GW approximation, Bethe–Salpeter equation) are applicable below the 1 nm scale. Other methods, empirical and/or semiempirical but still atomistic, are successful for the description and characterization of materials at much larger scales (tens and eventually hundreds of nm). These successive scales and their specifics define the stages of a multiscale approach that is often needed in material sciences since many physical processes manifest at more than one scale. In this call, we welcome contributions in the field of computational materials that may entail approaches from the atomic to the continuum level. However, special attention will be paid to atomistic methods, where modern approaches like machine learning may lead to meaningful model parametrizations, to data-dimensionality reduction, and to property prediction. Practical examples of present interest such as perovskites or 2D materials will have an important role.
Dr. Titus SanduGuest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- ab initio methods
- density functional theory
- density functional perturbation theory
- electron-correlation calculations
- empirical tight-binding models
- molecular dynamics
- Monte Carlo calculations
- finite-element methods
- computational fluid dynamics
- continuum elasticity
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue polices can be found here.