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
- nanostructured materials
- topological insulators
- multi-scale approaches
- strong correlations
- time-dependent phenomena
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| Cited by 1 | PDF Full-text (1683 KB) | HTML Full-text | 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| Cited by 1 | PDF Full-text (608 KB) | HTML Full-text | XML Full-text | Supplementary Files
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| Cited by 2 | PDF Full-text (606 KB) | HTML Full-text | XML Full-text
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| Cited by 1 | PDF Full-text (1980 KB) | HTML Full-text | XML Full-text | Supplementary Files
Last update: 26 February 2014