Related papers: Bath optimization in the Cellular Dynamical Mean F…

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…

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…

Dynamical mean-field theory (DMFT) is one of the most widely used theoretical methods for electronic structure calculations, providing self-consistent solutions even in low-temperature regimes, which are exact in the limit of infinite…

The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…

Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…

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 implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…

Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…

Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…

We present a comprehensive study of low-lying states in even-even Ne, Mg, Si, S, Ar isotopes with the multireference density functional theory (MR-DFT) based on a relativistic point-coupling energy density functional (EDF). Beyond…

We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary…

We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…

We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the…

We consider the problem of choosing a portfolio that maximizes the cumulative prospect theory (CPT) utility on an empirical distribution of asset returns. We show that while CPT utility is not a concave function of the portfolio weights, it…

Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…

We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number in the paramagnetic insulating phase at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity…

The recently proposed center-focused post-processing procedure [Phys. Rev. Research 2, 033476 (2020)] of cellular dynamical mean-field theory suggests that central sites of large impurity clusters are closer to the exact solution of the…

We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…