Related papers: Subbath Cluster Dynamical Mean-Field Theory
We implement an efficient numerical method to calculate response functions of complex impurities based on the Density Matrix Renormalization Group (DMRG) and use it as the impurity-solver of the Dynamical Mean Field Theory (DMFT). This…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
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…
Full $d$-manifold DMFT with numerically exact solvers has remained computationally prohibitive for spin-orbit materials due their scaling and severe sign problem, forcing the community to rely on simplified one- and three-band models that…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equations and their cluster extensions with large cluster sizes.…
Chamfer Distance (CD) and Earth Mover's Distance (EMD) are two broadly adopted metrics for measuring the similarity between two point sets. However, CD is usually insensitive to mismatched local density, and EMD is usually dominated by…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
By means of cellular dynamical mean-field theory (CDMFT) we study how short-range correlations drive the breakdown of the self-consistent perturbation theory in two-dimensional systems and the most relevant physical consequences associated…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
We present a unified perspective on Dynamical Mean Field Theory (DMFT), Density-Matrix Embedding Theory (DMET) and Rotationally Invariant Slave Bosons (RISB). We show that DMET can be regarded as a simplification of the RISB method where…
We present the effective action and self-consistency equations for the bosonic dynamical mean field (B-DMFT) approximation to the bosonic Hubbard model and show that it provides remarkably accurate phase diagrams and correlation functions.…
Dynamical mean-field theory (DMFT) is one of the most standard theoretical frameworks for addressing strongly correlated electron systems. Meanwhile, the concept of holography, developed in the field of quantum gravity, provides an…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Dynamical Mean-Field Theory (DMFT) replaces the many-body dynamical problem with one for a single degree of freedom in a thermal bath whose features are determined self-consistently. By focusing on models with soft disordered $p$-spin…