Special Issue "Advances in Density Functional Theory"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (30 April 2012)
Dr. Jaime Ferrer
Departamento de Física, Universidad de Oviedo, 33007 Oviedo, Spain
Density Functional Theory (DFT) has enabled the ability to determine the properties of molecules, nanostructures, bulk materials and biological matter from quantum mechanics. The Local Density Approximation to the exchange and correlation potential of the Jellium model performs remarkably well for a large majority of quantum systems. Its accuracy has even been improved by including density gradient corrections, exact exchange, hybrid functionals, self-interaction corrections, LDA+U or Dynamical Mean Field Theory approaches. DFT has even been proposed for tight-binding models of strongly correlated electrons. The practical limits of DFT are being pushed continually to larger length- and time-scales by the delivery of clever algorithms, the use of more powerful computer resources, or the recent deployment of GPU-based codes.
DFT is nowadays an essential tool box for the understanding of the physical mechanisms underlying the properties of matter. It has reached such a level of maturity that many experimental advances are brough hand in hand with, or at least followed shortly thereafter by a series on ab-initio simulations. This level of maturity has lead to a vast array of multidisciplinary collaborations between experimental and theoretical physicists, chemists, mineralogists and biologists.
This monographic issue will bring a flavor of some of the recent methodological advances. Examples include the development of new multi-scale algorithms that allow a smooth bridging between DFT and atomistic or continuum models, or the proposal of new approaches to describe sophisticated phenomena in strongly correlated materials. We also wellcome papers describing simulations where new grounds beyond the conventional realm of DFT are explored.
Dr. Jaime Ferrer
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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed Open Access monthly journal published by MDPI.
- nanostructured materials
- topological insulators
- multi-scale approaches
- strong correlations
- time-dependent phenomena
Article: Toward the Understanding of the Metabolism of Levodopa I. DFT Investigation of the Equilibrium Geometries, Acid-Base Properties and Levodopa-Water Complexes
Int. J. Mol. Sci. 2012, 13(4), 4321-4339; doi:10.3390/ijms13044321
Received: 9 January 2012; in revised form: 13 March 2012 / Accepted: 26 March 2012 / Published: 2 April 2012| Download PDF Full-text (1980 KB) | Download XML Full-text |
Article: Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics
Int. J. Mol. Sci. 2012, 13(4), 4418-4432; doi:10.3390/ijms13044418
Received: 6 February 2012; in revised form: 4 March 2012 / Accepted: 20 March 2012 / Published: 10 April 2012| Download PDF Full-text (606 KB) | Download XML Full-text
Article: A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies
Int. J. Mol. Sci. 2012, 13(7), 8051-8070; doi:10.3390/ijms13078051
Received: 25 May 2012; in revised form: 19 June 2012 / Accepted: 25 June 2012 / Published: 28 June 2012| Download PDF Full-text (608 KB) | Download XML Full-text |
Int. J. Mol. Sci. 2012, 13(8), 10401-10409; doi:10.3390/ijms130810401
Received: 4 June 2012; in revised form: 3 August 2012 / Accepted: 13 August 2012 / Published: 21 August 2012| Download PDF Full-text (1683 KB) | Download XML Full-text
Last update: 22 July 2011