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

We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…

We study a proof-of-principle example of the recently proposed hybrid quantum-classical simulation of strongly correlated fermion models in the thermodynamic limit. In a "two-site" dynamical mean-field theory (DMFT) approach we reduce the…

Optimized measurements for the susceptibility, self-energy, as well as three-leg and four-leg vertex functions are introduced for the continuous-time hybridization expansion quantum Monte Carlo solver for the impurity model in presence of a…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

We theoretically investigate the pure dephasing dynamics of two static impurity qubits embedded within a common environment of ultracold fermionic atoms, which are confined to one spatial dimension. Our goal is to understand how…

We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…

Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (D$\Gamma$A) allow us to include non-local correlations beyond DMFT on all length scales and proved their worth for model calculations.…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

Interfacial energy plays an important role in equilibrium morphologies of nanosized microstructures of solid materials due to the high interface-to-volume ratio, and can no longer be neglected as it does in conventional mechanics analysis.…

The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…

In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method…

Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…

The simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for high-temperature spin systems (spinDMFT)…

In the lattice version of the multicomponent Widom-Rowlinson (WR) model, each site can be either empty or singly occupied by one of $M$ different particles, all species having the same fugacity $z$. The only nonzero interaction potential is…

While impurity has been known widely to affect phase transitions, the atomistic mechanisms have rarely been disclosed. We directly show in atomic scale how impurity atoms induces the condensation of a representative electronic phase, charge…

Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…

The interplay between different degrees of freedom governs the emergence of correlated electronic states in quantum materials, with charge density waves (CDW) often coexisting with other exotic phases. Under thermal equilibrium, traditional…