Related papers: Efficient hybridization fitting for dynamical mean…
We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the…
Generalized Hydrodynamics (GHD) has recently been devised as a method to solve the dynamics of integrable quantum many-body systems beyond the mean-field approximation. In its original form, a major limitation is the inability to predict…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We consider a recently proposed model to understand the rigidity transition in confluent tissues and we derive the dynamical mean field theory (DMFT) equations that describes several types of dynamics of the model in the thermodynamic…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
We present a convergence result for the finite volume method applied to a particular phase field problem suitable for simulation of pure substance solidification. The model consists of the heat equation and the phase field equation with a…
We show that the algorithm to extract diverse M -solutions from a Conditional Random Field (called divMbest [1]) takes exactly the form of a Herding procedure [2], i.e. a deterministic dynamical system that produces a sequence of hypotheses…
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…
The Hamiltonian of mean force (HMF) provides the standard starting point for strong-coupling thermodynamics, yet explicit operator forms are known only in restricted settings. We present a quenched density framework that uses the…
The Dynamical Mean-Field theory (DMFT) approach to the Hubbard model requires a method to solve the problem of a quantum impurity in a bath of non-interacting electrons. Iterated Perturbation Theory (IPT) has proven its effectiveness as a…
Predicting the mean-field Hamiltonian matrix in density functional theory is a fundamental formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for…
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 introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
An extension of the multi-level hp Finite Cell Method is proposed for the simulation of thermoviscoplastic problems with temperature-dependent material behavior. The approach combines hierarchical adaptive refinement with a non-negative…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
We consider clustering problems where the goal is to determine an optimal partition of a given point set in Euclidean space in terms of a collection of affine subspaces. While there is vast literature on heuristics for this kind of problem,…
We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in…