Related papers: Multiconfiguration time-dependent Hartree impurity…

A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model…

Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…

We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to…

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…

In this paper the multiconfigurational time-dependent Hartree for bosons method (MCTDHB) is derived for the case of $N$ identical bosons with internal degrees of freedom. The theory for bosons with internal degrees of freedom constitutes a…

A calculation technique in the context of the self-energy functional approach (SFA) and its local form, the dynamical impurity approach (DIA), will be proposed. This technique allows for a precise calculation of the derivatives of the grand…

We present a solution for the nonequilibrium dynamics of an interacting disordered system. The approach adapts the combination of the equilibrium dynamical mean field theory (DMFT) and the equilibrium coherent potential approximation (CPA)…

An emergent numerical approach to solve quantum impurity problems is to encode the impurity path integral as a matrix product state. For time-dependent problems, the cost of this approach generally scales with the evolution time. Here we…

Solving the single-impurity Anderson model (SIAM) is a basic problem of solid state physics. The SIAM model is very important, at present it is also used for systems with quantum impurities, e.g. semiconductor quantum dots and molecular…

Using the cumulant Green's functions method (CGFM), we study the single impurity Anderson model (SIAM). The CGFM starting point is a diagonalization of the SIAM Hamiltonian expressed in a semi-chain form, containing N sites, viz., a…

The nonequilibrium Dyson (or Kadanoff-Baym) equation, which is an equation of motion with long-range memory kernel for real-time Green functions, underlies many numerical approaches based on the Keldysh formalism. In this paper we map the…

We consider a strongly correlated ladder with diagonal hopping and exchange interactions described by $t-J$ type hamiltonian. We study the dynamics of a single hole in this model in the presence of a static non-magnetic (or magnetic)…

A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…

We propose a method for estimating smooth real-frequency self-energy in the dynamical mean-field theory with the finite-temperature exact diagonalization (DMFT-ED). One of the benefits of DMFT-ED calculations is that one can obtain…

In this comparative study we benchmark a recently developed non-adiabatic exchange-correlation potential within time-dependent density functional theory (TDDFT) (Phys.\ Rev.\ Lett.\ {\bf 120}, 157701 (2018)) by (a) validating the transient…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

The dual fermion (DF) method allows for calculating corrections due to non-local correlations relative to an effective impurity model. Choosing the impurity as that of a dynamical mean field theory (DMFT) solution at self-consistency is…

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…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave-function…