相关论文: Testing the GFCCSD impurity solver on real materia…

Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…

We study entanglement in the scattering processes by fixed impurity and Kondo impurity. The fixed impurity plays a role as spin state filter that is employed to concentrate entanglement between the scattering particle and the unscattering…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…

Increasing parallelism and transistor density, along with increasingly tighter energy and peak power constraints, may force exposure of occasionally incorrect computation or storage to application codes. Silent data corruption (SDC) will…

Using the triangular-lattice extended Hubbard model as a test system, we compare $GW$+EDMFT results for the recently proposed self-consistency scheme with causal auxiliary fields to those obtained from the standard implementation which…

We study theoretically the Kondo effect for a magnetic adatom on graphene using the Anderson model.Upon obtaining the Green's function of the impurity to higher order contributions in the hybridization, we calculated analytically the…

We develop a microscopic theory of the single impurity Kondo effect on a metallic surface. We calculate the hybridization energies for the Anderson Hamiltonian of a magnetic impurity interacting with surface and bulk states and show that,…

Understanding disorder in graphene is essential for electronic applications; in contrast to conventional materials, the extraordinarily low electron-phonon scattering1, 2 in graphene implies that disorder3-7 dominates its resistivity even…

Ultra-scaled FinFET transistors bear unique fingerprint-like device-to-device differences attributed to random single impurities. This paper describes how, through correlation of experimental data with multimillion atom tight-binding…

Considering the interband correlation, we present a generalized multiple-scattering approach of Green's function to investigate the effects of electron-impurity scattering on the density of states in silicene. The reduction of energy gaps…

We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting…

In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC)…

We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…

An acceleration of continuous time quantum Monte Carlo (CTQMC) methods is a potentially interesting branch of work as they are matchless as impurity solvers of a density functional theory in combination with a dynamical mean field theory…

In this paper, we provide the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) to solve Helmholtz equations in heterogeneous medium. This novel multiscale method is specifically designed to overcome…

We examine a one-dimensional linear waveguide array containing a single saturable waveguide. By using the formalism of lattice Green functions, we compute in closed form the localized mode and the transmission across the impurity in closed…

In this paper, we consider a poroelasticity problem in heterogeneous multicontinuum media that is widely used in simulations of the unconventional hydrocarbon reservoirs and geothermal fields. Mathematical model contains a coupled system of…

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…

We address the electronic structure of the surface states of topological insulator thin films with embedded local non-magnetic and magnetic impurities. Using the $T$-matrix expansion of the real space Green's function, we derive the local…