相关论文: Low rank Green's function representations applied …

In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a…

In this paper we introduce a new approach for calculating dynamical properties within the numerical renormalization group. It is demonstrated that the method previously used fails for the Anderson impurity in a magnetic field due to the…

We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and…

In our previous work (E. Kogan, Phys. Rev. B 84, 115119 (2011)) we presented calculation of RKKY interaction between two magnetic impurities in graphene based on Matsubara Green's functions (MGF) in the coordinate -- imaginary time…

We analyze and improve low rank representation (LRR), the state-of-the-art algorithm for subspace segmentation of data. We prove that for the noiseless case, the optimization model of LRR has a unique solution, which is the shape…

In this study, we combine the ab initio Migdal-Eliashberg approach with the intermediate representation for the Green's function, enabling accurate and efficient calculations of the momentum-dependent superconducting gap function while…

We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…

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,…

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…

A new approach to derivation of various effective-field approximation for lattice spin models is presented. It is shown that it can give a number of methods, including the DMRG method, that can be used to find generally inhomogeneous…

Full $d$-manifold DMFT with numerically exact solvers has remained computationally prohibitive for spin-orbit materials due their scaling and severe sign problem, forcing the community to rely on simplified one- and three-band models that…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…

Deterministic models for radiation transport describe the density of radiation particles moving through a background material. In radiation therapy applications, the phase space of this density is composed of energy, spatial position and…

The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…

Dynamical mean-field theory (DMFT) maps the local Green's function of the Hubbard model to that of the Anderson impurity model and thus gives an approximate solution of the Hubbard model from the solution of simpler quantum impurity model.…

The nonequilibrium Green's functions (NEGF) approach is a versatile theoretical tool, which allows to describe the electronic structure, spectroscopy and dynamics of strongly correlated systems. The applicability of this method is, however,…