Static and Time-Dependent Density-Functional Theories for Strongly Correlated Materials
A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".
Deadline for manuscript submissions: closed (31 August 2020) | Viewed by 6050
Special Issue Editor
Interests: computational and theoretical condensed matter physics; materials with strong electron-electron correlations; excitations in novel materials; ultrafast charge dynamics in Mott insulators and semiconductors; nanomagnetism
Special Issue Information
Dear Colleagues,
Recent developments of the static and time-dependent density functional theory (DFT and TDDFT) have led to a dramatic progress in the accurate description of the properties of various types of systems, from molecules and nanostructures and bulk materials. However, in the case of one of the most important and complicated groups of materials—systems with strong electron–electron correlations, the community is in desperate need of the ab initio tools, most notably with universal exchange-correlation (XC) potential. Strongly correlated materials are systems with partially-filled valence d- or/and f-orbital bands of electrons with rather localized charges. As a result of such a localization, in these systems the width of the corresponding bands (or kinetic energy) is often smaller or of the same order as the energy of the local on-site Coulomb repulsion between the electrons (or potential energy). The delicate interplay of the kinetic and potential energy effects results in many unusual and potentially useful properties of strongly correlated materials, like giant magneto-resistance and high-temperature superconductivity. Due to a strongly nonhomogeneous distribution of charges in these systems, LDA, GGA and other standard approaches fail to describe their properties. Thus, currently developers are exploring different alternative directions to construct the corresponding appropriate XC potentials for these systems in the static (DFT) and time-dependent (TDDFT) cases and to apply them to variety of strongly correlated systems.
We invite researchers working in the field to contribute to this Special Issue by submitting papers on their original research and reviews on the current state-of-the-art and prospects of the field.
Dr. Volodymyr Turkowski
Guest Editor
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