Related papers: Cluster-size dependence in cellular dynamical mean…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an…
We perform Monte-Carlo computations of four-point cluster connectivities in the critical 2d Potts model, for numbers of states $Q\in (0,4)$ that are not necessarily integer. We compare these connectivities to four-point functions in a CFT…
A new numerical algorithm for interacting fermion systems to treat the grand-canonical ensemble is proposed and examined by extending the path-integral renormalization group method. To treat the grand-canonical ensemble, the particle-hole…
Phase separation in the Hubbard model is investigated with the dynamical cluster approximation. We find that it is present in the paramagnetic solution for values of filling smaller than one and at finite temperature when a positive…
We analyze enhancements in the magnitude of the self-energy for electrons far away from the Fermi surface in doped Mott insulators using the dynamical cluster approximation to the Hubbard model. For large onsite repulsion, U, and hole…
In a cluster-randomized experiment, treatment is assigned to clusters of individual units of interest--households, classrooms, villages, etc.--instead of the units themselves. The number of clusters sampled and the number of units sampled…
We present a new algorithm which allows for direct numerically exact solutions within dynamical mean-field theory (DMFT). It is based on the established Hirsch-Fye quantum Monte Carlo (HF-QMC) method. However, the DMFT impurity model is…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
Employing extensive cellular dynamical mean-field theory (CDMFT) calculations with exact diagonalization impurity solver, we investigate the ground state phase diagrams and non-magnetic metal-insulator transitions of the half-filled Hubbard…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
We present important use cases and limitations when considering results obtained from Cluster Perturbation Theory (CPT). CPT combines the solutions of small individual clusters of an infinite lattice system with the Bloch theory of…
Motivated by recent experimental progress on various cluster Mott insulators, we study an extended Hubbard model on a breathing Kagom\'{e} lattice with a single electron orbital and $1/6$ electron filling. Two distinct types of cluster…
Using dynamical mean-field theory and the non-crossing approximation as impurity solver, we study the response of a Mott insulator to strong dc electric fields. The breakdown of the Mott insulating state is triggered by field-induced…
The Iterated Perturbation Theory (IPT) equations of the Dynamical Mean Field Theory (DMFT) for the half-filled Hubbard model, are solved on nearly real frequencies at various values of the Hubbard parameters $U$, to investigate the nature…
We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…
It is shown that a minimum realization of the dynamical mean-field theory (DMFT) can be achieved by mapping a correlated lattice model onto an impurity model in which the impurity is coupled to an uncorrelated bath that consists of a single…
The bold diagrammatic Monte Carlo (BDMC) method performs an unbiased sampling of Feynman's diagrammatic series using skeleton diagrams. For lattice models the efficiency of BDMC can be dramatically improved by incorporating dynamic…
The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low…