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