相关论文: Self-energy embedding theory (SEET) for periodic s…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
We revise critically existing approaches to evaluation of thermodynamic potentials within the Green's function calculations at finite electronic temperatures. We focus on the entropy and show that usual technical problems related to the…
By decoupling the geometric from the dynamical contributions in the scattering processes, we develop a method to compute the scattering matrix of electrons in a one-dimensional coherent conductor connected to two electrodes. In particular,…
Integrable systems do not obey the strong eigenstate thermalization hypothesis (ETH), which has been proposed as a mechanism of thermalization in isolated quantum systems. It has been suggested that an integrable system reaches a steady…
Data engineering pipelines are essential - albeit costly - components of predictive analytics frameworks requiring significant engineering time and domain expertise for carrying out tasks such as data ingestion, preprocessing, feature…
The so-called eigenstate thermalization hypothesis (ETH), which has been tested in various manybody models by numerical simulations, supplies a way of understanding eventual thermalization and is believed to be important for understanding…
We derive semiclassical analytical solutions for both the diagonal and off-diagonal functions in the eigenstate thermalization hypothesis (ETH) in a quarter-stadium quantum billiard. For a representative observable, we obtain an explicit…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
Simulated tempering (ST) has attracted a great deal of attention in the last years, due to its capability to allow systems with complex dynamics to escape from regions separated by large entropic barriers. However its performance is…
Deep neural networks for machine comprehension typically utilizes only word or character embeddings without explicitly taking advantage of structured linguistic information such as constituency trees and dependency trees. In this paper, we…
An integral equation method is presented for the 1D steady-state Poisson-Nernst-Planck equations modeling ion transport through membrane channels. The differential equations are recast as integral equations using Green's 3rd identity…
We review the status of the understanding of single-electron transport (SET) devices with respect to their applicability in metrology. Their envisioned role as the basis of a high-precision electrical standard is outlined and is discussed…
In this paper, we analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
The Eigenstate Thermalization Hypothesis (ETH) has played a key role in recent advances in the high energy and condensed matter communities. It explains how an isolated quantum system in a far-from-equilibrium initial state can evolve to a…
We discuss the computational efficiency of the finite temperature simulation with the minimally entangled typical thermal states (METTS). To argue that METTS can be efficiently represented as matrix product states, we present an analytic…
The Eigenstate Thermalization Hypothesis (ETH) explains emergence of the thermodynamic equilibrium by assuming a particular structure of observable's matrix elements in the energy eigenbasis. Schematically, it postulates that off-diagonal…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…