相关论文: Multitier self-consistent $GW$+EDMFT

Lattice models are powerful tools for studying strongly correlated quantum many-body systems, but their general lack of exact solutions motivates efforts to simulate them in tunable platforms. Recently, a promising new candidate has emerged…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

We consider a system of fermions with local interactions on a lattice (Hubbard model) and apply a novel extension of the Laplace's method (saddle-point approximation) for evaluating the corresponding partition function. There, we introduce…

We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…

This paper presents a unified and computationally efficient framework for predicting incompressible, irrotational (potential) flow around multiple immersed bodies in two-dimensional domains, with particular emphasis on quantifying…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

We use an extension of fundamental measure theory to lattice hard-core fluids to study the phase diagram of two different systems. First, two-dimensional parallel hard squares with edge-length $\sigma=2$ in a simple square lattice. This…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

We study the antiferromagnetic and the paramagnetic Kondo insulator phases of the Kondo lattice model on the cubic lattice at half-filling using the cellular dynamical mean-field theory (CDMFT) with numerical renormalization group (NRG) as…

We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…

A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…

For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…

An FFT framework which preserves a good numerical performance in the case of domains with large regions of empty space is proposed and analyzed for its application to lattice based materials. Two spectral solvers specially suited to resolve…

Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

The formation of bound states between mobile impurity particles and fermionic atoms has been demonstrated in spin-polarized Fermi gases with attractive interspecies interaction. We investigate bound states of mobile impurities immersed in a…

We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…

Systems of fermions described by the three-dimensional (3D) repulsive Hubbard model on a cubic lattice have recently attracted considerable attention due to their possible experimental realization via cold atoms in an optical lattice.…

The DFT calculations were performed of densities of states of semiconductor GaAs and magnetic semiconductor Ga0.9375Mn0.0625As. It is obtained that a part of Mn3d- states is hybridized with valence band at Fermi level. The exchange…