相关论文: Improved effective vertices in the multi-orbital T…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

We further develop an extended dynamical mean field approach introduced earlier. It goes beyond the standard $D=\infty$ dynamical mean field theory by incorporating quantum fluctuations associated with intersite (RKKY-like) interactions.…

We present the effective action and self-consistency equations for the bosonic dynamical mean field (B-DMFT) approximation to the bosonic Hubbard model and show that it provides remarkably accurate phase diagrams and correlation functions.…

We present a study of the attractive Hubbard model based on the dynamical mean field theory (DMFT) combined with the numerical renormalization group (NRG). For this study the NRG method is extended to deal with self-consistent solutions of…

Recent years have seen a growing interest in the thermodynamic cost of dissipative structures formed by active particles. Given the strong finite-size effects of such systems, it is essential to develop efficient numerical approaches that…

Strong electronic correlations pose one of the biggest challenges to solid state theory. We review recently developed methods that address this problem by starting with the local, eminently important correlations of dynamical mean field…

We investigate performing classical and quantum metrology and parameter estimation by using interacting trapped bosons, which we theoretically treat by a self-consistent many-body approach of the multiconfigurational Hartree type. Focusing…

We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…

In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

We establish the global well-posedness of overdamped dynamic density functional theory (DDFT): a nonlinear, nonlocal integro-partial differential equation used in statistical mechanical models of colloidal fluids, and other applications…

A precursor effect on the Fermi surface in the two-dimensional Hubbard model at finite temperatures near the antiferromagnetic instability is studied using three different itinerant approaches: the second order perturbation theory, the…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…

We extend the previous study of extracting crystalline symmetry-protected topological invariants to the correlated regime. We construct the interacting Hofstadter model defined on square lattice with the rotation and translation symmetry…

We propose an efficient dual boson scheme, which extends the DMFT paradigm to collective excitations in correlated systems. The theory is fully self-consistent both on the one- and on the two-particle level, thus describing the formation of…

We generalize the two-particle self-consistent approach (TPSC) to study the extended Hubbard model, where nearest-neighbor interaction is present in addition to the usual local screened interaction. Similarities and differences between the…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…