Related papers: Finite temperature density matrix embedding theory
We perform a quantitative simulation of the repulsive Fermi-Hubbard model using an ultracold gas trapped in an optical lattice. The entropy of the system is determined by comparing accurate measurements of the equilibrium double occupancy…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
Bosonic atoms confined in optical lattices can exist in two different phases, Mott-insulator and superfluid, depending on the strength of the system parameters, such as the on-site interaction between particles and the hopping parameter.…
We present a combination of analytic calculations and a powerful numerical method for large spin baths in the low-field limit. The hyperfine interaction between the central spin and the bath is fully captured by the density matrix…
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses the time-dependent density matrix in an exponential ansatz…
We calculate the zero-temperature self-energy to fourth-order perturbation theory in the Hubbard interaction $U$ for the half-filled Hubbard model in infinite dimensions. For the Bethe lattice with bare bandwidth $W$, we compare our…
We perform numerically exact determinant quantum Monte Carlo simulations of the Hubbard model and analyze pairing tendencies by evaluating correlation functions at the imaginary-time midpoint ($\tau=\beta/2$), which suppresses…
The accurate determination of magnetic phase transitions in electronic systems is an important task of solid state theory. While numerically exact results are readily available for model systems such as the half-filled 3D Hubbard model, the…
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the…
We provide a proof that entanglement of any density matrix which block diagonal in subspaces which are disjoint in terms of the Hilbert space of one of the two potentially entangled subsystems can simply be calculated as the weighted…
The Hubbard model is a longstanding problem in the theory of strongly correlated electrons and a very active one in the experiments with ultracold fermionic atoms. Motivated by current and prospective quantum simulations, we apply a…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices,…
We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based…
While much is known about the entanglement characteristics of ground states, the properties of reduced thermal density matrices have received significantly less attention. Here we investigate the entanglement content of reduced thermal…