First Principles Electronic Structure and Molecular Dynamics

Dear Colleagues,

The first principles modeling of realistic systems (in terms of complexity, size, timescale, and response to external stimuli) is crucial to rationalize their behavior and to design novel materials with new/improved functionalities. Since the revolutionary work of Roberto Car and Michele Parrinello in 1985, first principle molecular dynamics (FPMD) has proven to be a powerful tool for studying complex systems ranging from materials physics and chemistry to biochemistry and life sciences.

In recent years, a number of FPMD methods have been formulated and designed to tackle long timescales, nuclear quantum dynamics, and excited states dynamics, just to name a few. Furthermore, semiempirical (i.e., DFTB) and learn-on-the-fly electronic structure methods have extended the range of applicability of FPMD methods.

This Special Issue aims to present recent advances in “Electronic Structure and Molecular Dynamics” simulations of static, dynamical, transport, and reactive properties of materials. It is my pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Prof. Dr. Davide Ceresoli
Guest 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 250 words) can be sent to the Editorial Office for assessment.

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.