Density Functional Theory (DFT) and Beyond for Crystalline Materials
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".
Deadline for manuscript submissions: closed (20 December 2023) | Viewed by 11342
Special Issue Editors
Interests: DFT; relativistic DFT; TDDFT; equations of state
Interests: everything that can make computer simulations more realistic, including the Dirac equation, DFT functionals, kinetics of phase transitions, and equations of state
Interests: density functional theory; density functional perturbation theory; mean field theory; molecular dynamics; strongly correlated systems
Interests: strongly correlated electrons
Special Issue Information
Dear Colleagues,
We cordially invite you to submit a manuscript to a Special Issue of the journal Crystals, which focuses on density functional theory (DFT)-based studies of crystalline materials. The aim of this Special Issue is to present recent exciting developments and applications of DFT covering a wide variety of methodologies, including, but not limited to, ab initio molecular dynamics, relativistic DFT, many-body theory extensions (e.g., GW, DMFT), new advances in exchange–correlation functionals, time-dependent DFT, and applications related to equations of state, phase transitions, and excited state phenomena. In particular, the goal of this Special Issue is to focus on cases where standard or conventional DFT treatments fail to properly describe the relevant physics of a system, but some new or non-conventional treatments improve or resolve the issues. We aim to showcase a diverse cross section of studies spanning development methods for applications with an emphasis on improving our ability to predict real material properties.
Dr. Danny A Rehn
Dr. Ann E. Mattsson
Dr. Roxanne Tutchton
Dr. Jian-Xin Zhu
Dr. Christopher Lane
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 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. 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 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
- density functional theory
- DFT-based molecular dynamics
- relativistic density functional theory
- many-body extensions of density functional theory
- DFT-informed equations of state