Related papers: Strongly Correlated Electron Materials: Dynamical …
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
The interplay between band and atomic aspects in materials with co-existing wide-band and flat-band states, or wide-band and effectively dispersionless electronic states is increasingly expected to lead to novel behavior. Using dynamical…
We use the dynamical mean field method to investigate electronic properties of heterostructures in which finite number of Mott-insulator layers are embedded in a spatially infinite band-insulator. The evolution of the correlation effects…