相关论文: Self-energy embedding theory (SEET) for periodic s…
The eigenstate thermalization hypothesis (ETH) describes the properties of diagonal and off-diagonal matrix elements of local operators in the eigenenergy basis. In this work, we propose a relation between (i) the singular behaviour of the…
A consistent device model to describe current-voltage characteristics of metal/insulator/metal systems is developed. In this model the insulator and the metal electrodes are described within the same theoretical framework by using density…
We construct unique regular solutions to the minimal nonlinear system of the 1d thermoelasticity. The obtained solution has a positive temperature. Our approach is based on an estimate, using the Fisher information, which seems completely…
The thermalization phenomenon and many-body quantum statistical properties are studied on the example of several observables in isolated spin-chain systems, both integrable and generic non-integrable ones. While diagonal matrix elements for…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
We investigate the eigenstate thermalization hypothesis (ETH) in integrable models, focusing on the spin-1/2 isotropic Heisenberg (XXX) chain. We provide numerical evidence that ETH holds for typical eigenstates (weak ETH scenario).…
Monte Carlo (MC) simulations are powerful computational tools for investigating thermodynamic behavior and validating analytical approaches in complex physical systems. Here we present ETHER (Efficient Tool for THermodynamics Exploration…
Recent understanding of the thermodynamics of small-scale systems have enabled the characterization of the thermodynamic requirements of implementing quantum processes for fixed input states. Here, we extend these results to construct…
Understanding how isolated quantum systems thermalize has recently gathered renewed interest almost 100 years after the first work by von Neumann, thanks to the experimental realizations of such systems. Experimental and numerical pieces of…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…
The eigenstate thermalization hypothesis (ETH) is the leading interpretation in our current understanding of quantum thermalization. Recent results uncovered strong connections between quantum correlations in thermalizing systems and the…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
Steepest-entropy-ascent quantum thermodynamics, or SEAQT, is a unified approach of quantum mechanics and thermodynamics that avoids many of the inconsistencies that can arise between the two theories. Given a set of energy levels, i.e.,…
Motivated by the qualitative picture of Canonical Typicality, we propose a refined formulation of the Eigenstate Thermalization Hypothesis (ETH) for chaotic quantum systems. The new formulation, which we refer to as subsystem ETH, is in…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…