Special Issue "Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications"
Deadline for manuscript submissions: closed (31 October 2020).
Interests: molecular dynamics, electronic properties of liquids and molecular solutions, hydrogen bonding, supramolecular chemistry, molecular sensors, density functional theory
Density functional theory is a reference method with a wide spectrum of applications in many different fields including physical and biological chemistry, and nanotechnology. The most popular implementations of DFT, which are extensively used by an extensive community of researchers from different areas, rely on the elegant Kohn–Sham formulation. Its success and predictive power reflect the long-term effort and dedication of many scientists. However, despite the significant improvements to the accuracy of DFT methods for predicting the fundamental properties of many-body interacting systems, it is known that for many systems and specific applications DFT is still not competitive in accuracy and universality with high-level ab initio methods. The way to the top of Jacob’s ladder needs a strong effort and the definition of new methodologies. This Special Issue of Molecules will present recent developments of DFT with emphasis on the following specific topics:
- Kohn–Sham versus orbital-free DFT methodologies for solving Schrodinger’s equation
- New hybrids for accurate thermochemical calculations
- Long-range corrected exchange-correlation functionals for charge and energy transfer processes
- Applications of improved DFT methods to the electronic properties of nanomaterials and complex biochemical systems
- Applications of time-dependent DFT (TDDFT) for modeling the electron dynamics in the condensed phase
Prof. Benedito José Costa Cabral
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. Molecules 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 2000 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.
- Orbital-free DFT
- Long-range corrected exchange-correlation functionals
- Material sciences
- Electronic properties of complex biochemical systems
- Nonlinear optical materials