相关论文: Cluster Dynamical Mean-field calculations for TiOC…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We explore the use of exact diagonalization methods for solving the self consistent equations of the cellular dynamical mean field theory (CDMFT) for the one dimensional regular and extended Hubbard models. We investigate the nature of the…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
The qualitative reliability of the dynamical mean field theory (DMFT) is investigated for systems in which either the actual carrier density or the effective carrier density is low, by comparing the exact perturbative and dynamical mean…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
We propose real-space renormalized dynamical mean field theory (rr-DMFT) to deal with large clusters in the framework of a cluster extension of the DMFT. In the rr-DMFT, large clusters are decomposed into multiple smaller clusters through a…
The orbital M1 collective mode predicted for deformed clusters in a schematic model is studied in a self-consistent random-phase-approximation approach which fully exploits the shell structure of the clusters. The microscopic mechanism of…
We report results on the electrodynamic response of $TiOCl$, a low-dimensional spin-1/2 quantum magnet that shows a spin gap formation for T$<T_{c1}$= 67 $K$. The Fano-like shape of a few selected infrared active phonons suggests an…
Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron…
We study the Hubbard model using the Cellular Dynamical Mean-Field Theory (CDMFT) with quantum Monte Carlo (QMC) simulations. We present the algorithmic details of CDMFT with the Hirsch-Fye QMC method for the solution of the…
It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here,…
Going beyond a recently proposed microscopic model for the incommensurate transition in the spin-Peierls TiOX (X=Cl, Br) compounds, in the present work we start by studying the thermodynamics of the model with XY spins and adiabatic…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…