SN Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake, Kolkata 700 098
Tanusri Saha-Dasgupta, SN Bose National Centre for Basic Sciences, Kolkata, elected to Fellowship in 2010. Saha-Dasgupta works in the area of computational condensed matter physics. She is a recipient of Swarnajayanti Fellowship, and the MRSI-ICSC Superconductivity & Materials Science Annual Prize.
Session 1D - Walter Kohn Memorial Symposium
Beyond the conventional DFT: Life with “U”
While the conventional density functional theory (DFT) within the framework of local density approximation (LDA), or in its other flavor, generalized gradient approximation (GGA), has been surprisingly successful in predicting the properties of most materials, it fails in cases. Examples include d-electron-based transition metal oxides, or f-electron-based rare-earth compounds, materials for which the Coulomb correlation, namely Hubbard U, becomes important. The predictions of conventional DFT in these cases may turn out to be quantitatively wrong. We will discuss the recent development in handling such cases, thereby expanding the scope of DFT. The primary focus of this talk is on two major developments, DFT+U and DFT+dynamical mean field theory (DMFT). The effectiveness of the methods will be demonstrated through applications in describing charge-ordered insulators and correlated metals.