相关论文: Effective Onsite Interaction for Dynamical Mean-Fi…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…

In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…

In this paper, we systematically investigate the general dark matter-electron interactions within the framework of effective field theories (EFT). We consider both the non-relativistic (NR) EFT and the relativistic EFT descriptions of the…

Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…

We derive an effective Hamiltonian for highly correlated $t_{2g}$ states centered at the Co sites of Na$_x$CoO$_2$. The essential ingredients of the model are an O mediated hopping, a trigonal crystal-field splitting, and on-site effective…

Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…

The availability of large magnetic fields at international facilities and of simulated magnetic fields that can reach the flux-quantum-per-unit-area level in cold atoms, calls for systematic studies of orbital effects of the magnetic field…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…

We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…

We study spatial correlation effects in multiorbital systems, especially in a paramagnetic metallic state subject to Hund's coupling. We apply a cluster extension of the dynamical mean-field theory (DMFT) to the three-orbital Hubbard model…

Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Electronic excitations in atomic, molecular, and crystal targets are at the forefront of the ongoing search for light, sub-GeV dark matter (DM). In many light DM-electron interactions the energy and momentum deposited is much smaller than…

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 derive a dynamical mean-field theory for mixtures of interacting bosons and fermions on a lattice (BF-DMFT). The BF-DMFT is a comprehensive, thermodynamically consistent framework for the theoretical investigation of Bose-Fermi mixtures…

We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three and four dimensions, including both local and…

To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…

A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…