Related papers: Efficient DMFT impurity solver using real-time dyn…

We study the antiferromagnetic and the paramagnetic Kondo insulator phases of the Kondo lattice model on the cubic lattice at half-filling using the cellular dynamical mean-field theory (CDMFT) with numerical renormalization group (NRG) as…

In this work we explore the fidelity of numerical approximations to the analytic spectra of hyperbolic partial differential equation systems with variable coefficients. We are particularly interested in the ability of discrete methods to…

We solve the problem of a magnetic impurity coupled to a U(1) quantum spin liquid with spinon Fermi surface and compute the impurity spectral function. Using the slave rotor mean field approach combined with gauge field fluctuations, we…

We consider the optical conductivity in the one dimensional Hubbard model in the metallic phase close to half filling. In this regime most of the spectral weight is located at frequencies above an energy scale $E_{\rm opt}$ that tends…

In this paper, we present details of the dual fermion (DF) method to study the non-local correction to single site DMFT. The DMFT two-particle Green's function is calculated using continuous time quantum monte carlo (CT-QMC) method. The…

The lattice constant, bulk modulus and shear constant of TbN are calculated by means of density functional theory (DFT) in the local density approximation (LDA) and generalized gradient approximation (GGA), with 4f-states treated as valence…

The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…

We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…

We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean field theory(DMFT) solutions in a half-filled single-band Hubbard model with bare semicircular density of states at finite temperatures.…

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…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

We discuss the calculation of the double occupancy using Dynamical Mean-Field Theory (DMFT) in finite dimensions. The double occupancy can be determined from the susceptibility of the auxiliary impurity model or from the lattice…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…

We adapt the time-evolving block decimation (TEBD) algorithm, originally devised to simulate the dynamics of 1D quantum systems, to simulate the time-evolution of non-equilibrium stochastic systems. We describe this method in detail; a…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

This research focuses on solving time-dependent partial differential equations (PDEs), in particular the time-dependent Schr\"odinger equation, using matrix product states (MPS). We propose an extension of Hermite Distributed Approximating…

We investigate a Kondo lattice model with correlated conduction electrons. Within dynamical mean-field theory the model maps onto an impurity model where the host has to be determined self-consistently. This impurity model can be derived…

The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…

Semidefinite programs (SDPs) are a particular class of convex optimization problems with applications in combinatorial optimization, operational research, and quantum information science. Seminal work by Brand\~{a}o and Svore shows that a…