Related papers: Temperature and bath size in exact diagonalization…
We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…
We study finite-temperature properties of strongly interacting fermions in the honeycomb lattice using numerical linked-cluster expansions and determinantal quantum Monte Carlo simulations. We analyze a number of thermodynamic quantities,…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
We present a minimally entangled typical thermal state (METTS) quantum impurity solver for general multi-orbital systems at finite temperatures. We introduce an improved estimator for the single-particle Green's function that strongly…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Dynamical mean field theory combined with finite-temperature exact diagonalization is shown to be a suitable method to study local Coulomb correlations in realistic multi-band materials. By making use of the sparseness of the impurity…
We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at…
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…
The influence of short-range Coulomb correlations on the Mott transition in the single-band Hubbard model at half-filling is studied within cellular dynamical mean field theory for square and triangular lattices. Finite-temperature exact…
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
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…
We construct a finite bath with variable temperature for quantum thermodynamic simulations in which heat flows between a system $\mathcal{S}$ and the bath environment $\mathcal{E}$ in time evolution of an initial $\mathcal{SE}$ pure state.…
The field (geometrical) theory of specific heat is based on the universal thermal sum, a new mathematical tool derived from the evolution equation in the Euclidean four-dimensional spacetime, with the closed time coordinate. This theory…
We analyse the finite temperature charge stiffness D(T>0), by a generalization of Kohn's method, for the problem of a particle interacting with a fermionic bath in one dimension. We present analytical evidence, using the Bethe ansatz…
The behaviour of partially ionized hot compressed matter is critical to the study of planetary interiors as well as for nuclear fusion studies. A recent quantum study of carbon in the 10-70 Gbar range and at a temperature of 100 eV used…
In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…
The thermodynamic properties of strongly correlated system with binary type of disorder are investigated using the combination of the coherent potential approximation and dynamical mean-field theory. The specific heat has a peak at small…