Related papers: Finite temperature density matrix embedding theory
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
We develop a generalized gradient expansion of the inhomogeneous dynamical mean-field theory method for determining properties of ultracold atoms in a trap. This approach goes beyond the well-known local density approximation and at higher…
In this work, we introduce an original self-consistent scheme based on the one-body reduced density matrix ($\gamma$) formalism. A significant feature of this methodology is the utilization of an optimal unitary transformation of the…
DMFT combined with finite-T exact diagonalization is one of the methods to describe electronic properties of strongly correlated materials. Because of the rapid growth of the Hilbert space, the size of the finite bath used to represent the…
Finite-temperature properties of the frustrated Hubbard model are theoretically examined by using the recently proposed thermal pure quantum state, which is an unbiased numerical method for finite-temperature calculations. By performing…
We study the thermodynamics of ultracold Bose atoms in optical lattices by numerically diagonalizing the mean-field Hamiltonian of the Bose-Hubbard model. This method well describes the behavior of long-range correlations and therefore is…
We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two dimensional optical lattice. The scale invariant, finite temperature, state diagram is presented for the…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET…
Several variants of the recently proposed Density Matrix Embedding Theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] are formulated and tested. We show that spin symmetry breaking of the lattice mean-field…
We generalize the Ensemble Geometric Phase (EGP), recently introduced to classify the topology of density matrices, to finite-temperature states of interacting systems in one spatial dimension (1D). This includes cases where the gapped…
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temperature metal-insulator transition, and quantum algorithms…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
We study the thermal conductivity of the one-dimensional Fermi-Hubbard model at finite temperature using a density matrix renormalization group approach. The integrability of this model gives rise to ballistic thermal transport. We…
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniques. We present here significant improvements over this…
We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number in the paramagnetic insulating phase at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity…
The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…