Related papers: Subbath Cluster Dynamical Mean-Field Theory
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We derive an approximate analytical solution of the self-consistency equations of the bosonic dynamical mean-field theory (B-DMFT) in the strong-coupling limit. The approach is based on a linked-cluster expansion in the hybridization…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
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…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
Multiple clustering has gathered significant attention in recent years due to its potential to reveal multiple hidden structures of the data from different perspectives. Most of multiple clustering methods first derive feature…
The cluster expansion model (CEM) provides a powerful computational framework for rapid estimation of configurational properties in disordered systems. However, the traditional CEM construction procedure is still plagued by two fundamental…
We analyze spin density waves (SDWs) in the Hubbard model on a square lattice within the framework of inhomogeneous dynamical mean field theory (iDMFT). Doping the half-filled Hubbard model results in a change of the antiferromagnetic…
The effect of Coulomb correlations in the half-filled Hubbard model of the honeycomb lattice is studied within the dynamical cluster approximation (DCA) combined with exact diagonalization (ED) and continuous-time quantum Monte Carlo (QMC).…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
Training diffusion models on limited datasets poses challenges in terms of limited generation capacity and expressiveness, leading to unsatisfactory results in various downstream tasks utilizing pretrained diffusion models, such as domain…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
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…
Dipolar spin ensembles with random spin positions attract much attention currently because they help to understand decoherence as it occurs in solid state quantum bits in contact with spin baths. Also, these ensembles are systems which may…
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…
In their preprint Anders et al. [arXiv:1004.0510] propose a crucial modification of the Bosonic Dynamical Mean-Field Theory (B-DMFT) derived by us [Phys. Rev. B 77, 235106 (2008)]. Here we show that the modification consists of two steps…
We determine the $d+1$ dimensional topological field theory, which encodes the higher-form symmetries and their 't Hooft anomalies for $d$-dimensional QFTs obtained by compactifying M-theory on a non-compact space $X$. The resulting theory,…