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A review of the basic ideas and techniques of the spectral density-functional theory is presented. This method is currently used for electronic structure calculations of strongly correlated materials where the one-electron description breaks down. The method is illustrated with several examples where interactions play a dominant role: systems nearâ€¦ (More)

- Sergej Y. Savrasov, Alexander I. LichtensteinIV, Vladimir AntropovV, Gabriel KotliarII
- 2004

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

We introduce a spectral density-functional theory which can be used to compute energetics and spectra of real strongly correlated materials using methods, algorithms, and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which isâ€¦ (More)

The high-pressure behavior of rocksalt-structured FeO has been investigated using the LDA + U method, a first-principles computational technique that allows treatment of correlated electrons with strong localized repulsions. Within the local density approximation (LDA) FeO is predicted to be a metal, but with LDA + U, an insulating state is obtained at zeroâ€¦ (More)

Dynamical mean field theory (DMFT) has been very successful in describing many aspects of strongly correlated electron systems [1], and presently much effort is being put into implementing it for realistic calculations of material properties of solids [2]. This method is exact in the limit of infinite lattice coordination [3] and describes correctly localâ€¦ (More)

Correlation effects are important for making predictions in the d phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U,â€¦ (More)

V. S. Oudovenko,1,2 G. PÃ¡lsson,2 S. Y. Savrasov,3 K. Haule,2 and G. Kotliar2 1Bogoliubov Laboratory for Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russia 2Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA 3Department of Physics, New Jersey Institute ofâ€¦ (More)

- Kristjan Haule, V. S. Oudovenko, Sergej Y. Savrasov, G. Kotliar
- Physical review letters
- 2005

Using a novel approach to calculate optical properties of strongly correlated systems, we address the old question of the physical origin of the alpha--> gamma transition in Ce. We find that the Kondo collapse model, involving both the f and the spd electrons, describes the optical data better than a Mott transition picture involving the f electrons only.â€¦ (More)

- Xiangang Wan, Quan Yin, Sergej Y. Savrasov
- Physical review letters
- 2006

An efficient method of computing magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem that evaluates linear response due to rotations of magnetic moments and uses a generalized spectral density functional framework allowing us to explore several approximations ranging from local densityâ€¦ (More)

S. Y. Savrasov,1 V. Oudovenko,2,5 K. Haule,3,5 D. Villani,4,5 and G. Kotliar5 1Department of Physics, New Jersey Institute of Technology, Newark, New Jersey 07102, USA 2Laboratory for Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russia 3JoÅ¾ef Stefan Institute, SI-1000 Ljubljana, Slovenia 4JP Morgan Chase Bank, 270 Park Avenue,â€¦ (More)