Related papers: Validity of the Local Approximation in Iron- Pnict…
We develop a cluster dynamical mean field theory of the periodic Anderson model in three dimensions, taking a cluster of two sites as a basic reference frame. The mean field theory displays the basic features of the Doniach phase diagram: a…
We present the implementation of Dynamical Mean-Field Theory (DMFT) in the CASTEP \emph{ab-initio} code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
We introduce a neural network impurity solver for real-frequency DMFT that employs a multihead cross-attention mechanism to map hybridization functions to spectral functions, conditioned on impurity parameters. Trained on high-quality MPS…
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…
We analyze in some detail a recently proposed transfer matrix mean field approximation which yields the exact critical point for several two dimensional nearest neighbor Ising models. For the square lattice model we show explicitly that…
Theoretical methods that are accurate for both short-distance observables and long-wavelength collective modes are still being developed for the Hubbard model. Here, we benchmark an approach that combines dynamical mean-field theory (DMFT)…
We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab…
We develop a non-perturbative "gauge Mean Field Theory" (gMFT) method to study a general effective spin-1/2 model for magnetism in rare earth pyrochlores. gMFT is based on a novel exact slave-particle formulation, and matches both the…
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…
We study a four band model for iron-based superconductors within local density approximation + dynamical mean field theory (LDA+DMFT). This successfully reproduces the results of models which take As p degrees of freedom explicitly into…
The phase diagram of the ferromagnetic Kondo model for manganites is investigated using computational techniques. In clusters of dimensions 1 and 2, Monte Carlo simulations in the limit where the localized spins are classical show a rich…
Quantum magnetism in low dimensions has been one of the central areas of theoretical research for many decades now. One of the key reasons for the long standing interest in this field has been the existence of simplified models, which serve…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT)…
We investigate magnetic and charge correlations in graphene by using the formulation of extended dynamical mean-field theory (E-DMFT) for two-sublattice systems. First, we map the average non-local interaction onto the effective static…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound of the new high-T_c iron oxypnictides. The average Coulomb…
An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…
In this work we present a multi-orbital form of the Two-Particle Self-Consistent approach (TPSC), here the effective local and static irreducible interaction vertices are determined by means of the Dynamical Mean-Field Theory (DMFT). This…
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared to the previous LPNO version of the method, the new…