Special Issue "First-Principles Simulation—Nano-Theory"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: 30 December 2020.

Special Issue Editors

Dr. Tomoyuki Hamada
Guest Editor
International Center for Materials Nanoarchitectonics. National Institute for Materials Science
Interests: Development of first-principles simulation theory and program; high-performance first-principles simulation of condensed matters and molecules
Dr. Paolo Restuccia
Guest Editor
Imperial College London, London, UK
Interests: tribology; corrosion; first principles calculations; density functional theory; molecular dynamics; 2D materials, graphene

Special Issue Information

Dear Colleagues,

First-principles calculation is the most powerful theoretical tool for investigating the atomistic structure of materials. Today, it is being used as a standard tool of material research covering several branches of science and technology, such as atomic and molecular sciences, pharmacy, polymer chemistry and physics, condensed matter physics minerology, and nanotechnology. First-principles calculation is based on quantum mechanics, which was established in 1930s but is still undergoing evolution, thanks to the rapid development of supercomputers and new theories for the treatment of numerous electron systems at the desired accuracy and within reasonable computation times. First-principles calculation is rapidly broadening its application fields and enabling study of several kinds of material and nanostructure which, until recently, had been impossible to simulate. 

We invite researchers to contribute to the Special Issue “First-Principles Simulation—Nano-Theory”, which intends to serve as a unique multidisciplinary forum covering broad aspects of the science, technology, and applications of first-principles simulations.

The potential topics include, but are not limited to:

- New theory of first-principles simulation

- Development of first-principles calculation code

- Computer science of first-principles calculation

- Simulation of molecules, solid, condensed matter, mineral, surface, and nanostructure

- Simulation of nanodevice

- Simulation of soft matter

- Chemical and pharmaceutical application of first-principles simulation

Dr. Tomoyuki Hamada
Dr. Paolo Restuccia
Guest Editors

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 papers will be 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. Crystals is an international peer-reviewed open access monthly 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 1600 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.


  • first-principles simulation, theory, program
  • computer science
  • material and device research

Published Papers

This special issue is now open for submission.
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