Related papers: Neural network impurity solver for real-frequency …

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…

We present a deep neural network (DNN)-based model (HubbardNet) to variationally find the ground state and excited state wavefunctions of the one-dimensional and two-dimensional Bose-Hubbard model. Using this model for a square lattice with…

A generalized version of the fidelity susceptibility of single-band and multi-orbital Hubbard models is systematically studied using single-site dynamical mean-field theory in combination with a hybridization expansion continuous-time…

In this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has…

We present a new methodology to solve the Anderson impurity model, in the context of dynamical mean-field theory, based on the exact diagonalization method. We propose a strategy to effectively refine the exact diagonalization solver by…

We examine the quality of the local self-energy approximation, applied here to models of multiple quantum impurities coupled to an electronic bath. The local self-energy is obtained by solving a single-impurity Anderson model in an…

Pre-trained neural language models bring significant improvement for various NLP tasks, by fine-tuning the models on task-specific training sets. During fine-tuning, the parameters are initialized from pre-trained models directly, which…

We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…

In a previous contribution (E. Canc\`es, A. Kirsch and S. Perrin--Roussel, arXiv:2406.03384), we have proven the existence of a solution to the Dynamical Mean-Field Theory (DMFT) equations under the Iterated Perturbation Theory (IPT-DMFT)…

We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…

Dynamical mean-field theory allows access to the physics of strongly correlated materials with nontrivial orbital structure, but relies on the ability to solve auxiliary multi-orbital impurity problems. The most successful approaches to…

Traditional ground-penetrating radar (GPR) data inversion leverages iterative algorithms which suffer from high computation costs and low accuracy when applied to complex subsurface scenarios. Existing deep learning-based methods focus on…

Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…

The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…

In the present paper, we present an efficient continuous-time quantum Monte Carlo impurity solver with high acceptance rate at low temperature for multi-orbital quantum impurity models with general interaction. In this hybridization…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET)…

In this work, we develop a non-equilibrium steady-state non-crossing approximation (NESS-NCA) impurity solver applicable to general impurity problems. The choice of the NCA as the impurity solver enables both a more accurate description of…

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the…