Special Issue "50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory"
Deadline for manuscript submissions: closed (31 May 2016)
Prof. Dr. Karlheinz Schwarz
Theoretical Chemistry Group, Material Chemisty, TU Wien, Technical University Vienna, A-1060 Vienna, Austria
Website | E-Mail
Phone: +43 1 58801 165301
Fax: +43 1 58801 165982
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding; spectra; high performance computing; Wien2k code
This Special Issue will consist of selected excellent papers from the 16th International Conference on “Density Functional Theory and Its Applications” (DFT2015), which will be held in Debrecen, Hungary, from the 31 August to 4 September 2015. This international conference will celebrate the 50th anniversary of the Kohn-Sham theory and is designed to share a wide variety of ideas. Contributors will be invited to submit and present papers concerning the “concepts and applications”: Topics of selected papers will include various method developments and applications for molecules and solids.
This Special Issue is dedicated to demonstrating recent advances in studying the electronic structure for a variety of systems in their ground state or excited state, from regular to highly correlated systems. Papers may report on original research, discuss methodological aspects, review the current state-of-the-art, or offer perspectives on future prospects.
These papers will be subjected to peer review and are published so as to widely disseminate new research results, including developments and applications.
The authors of papers submitted to the 16th DFT2015 conference (http://dft2015.unideb.hu) will be given the opportunity to submit extended versions of their works in this Special Issue, provided they fulfill the specific journal requirements found at https://www.mdpi.com/journal/computation/instructions.
Specific methods and fields of applications include, but are not limited to:
- Time independent excited state density functional theory
- Time dependent density functional theory
- Density functional theory of solids
- Strongly correlated systems
- Biomolecular modeling and bioreactions
Prof. Dr. Karlheinz Schwarz
Prof. Dr. Agnes Nagy
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. Computation is an international peer-reviewed open access quarterly 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 350 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.
- Density functional theory (DFT)
- Time dependent density functional theory (TDDFT)
- Electronic structure
- DFT functional
- Structure property relations
- (Bio)molecules and solids