Related papers: Functional interpolation expansion for nonequilibr…
We present a new algorithm which allows for direct numerically exact solutions within dynamical mean-field theory (DMFT). It is based on the established Hirsch-Fye quantum Monte Carlo (HF-QMC) method. However, the DMFT impurity model is…
We present a general frame to extend functional renormalization group (fRG) based computational schemes by using an exactly solvable interacting reference problem as starting point for the RG flow. The systematic expansion around this…
The formalism for exactly calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
We propose a minimal effective impurity model that captures the phenomenology of the Mott-Hubbard metal-insulator transition (MIT) of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean…
We introduce a new implementation of hybridization expansion continuous time quantum impurity solver which is relevant to dynamical mean-field theory. It employs Newton interpolation at a sequence of real Leja points to compute the time…
Immersed boundary methods are high-order accurate computational tools used to model geometrically complex problems in computational mechanics. While traditional finite element methods require the construction of high-quality boundary-fitted…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
The problem of extrapolation and interpolation of asymptotic series is considered. Several new variants of improving the accuracy of the self-similar approximants are suggested. The methods are illustrated by examples typical of chemical…
When approximating a function that depends on a parameter, one encounters many practical examples where linear interpolation or linear approximation with respect to the parameters prove ineffective. This is particularly true for responses…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
The two-particle vertex function is crucial for the diagrammatic extensions beyond DMFT for the nonlocal fluctuation. However, estimating the two-particle quantities is still a challenging task. In this study, we propose a simplification of…
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure…
We show that the functional renormalization group is a numerically cheap method to obtain the low-energy behavior of the Anderson impurity model describing a localized interacting electron coupled to a bath of conduction electrons. Our…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
We study the dissipative dynamics of correlated fermions evolving in presence of a local dephasing bath. To this extent we consider the infinite coordination limit of the corresponding Lindblad master equation, provided by Dynamical…
The dual-fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations,…