相关论文: Third-order algebraic diagrammatic construction th…

The classical treatment of the electrical double-layer (EDL) structure at a planar metal/electrolyte junction via the Gouy-Chapman-Stern (GCS) approach is based on the Poisson equation relating the electrostatic potential to the net mean…

The Green function (GF) method is used to analyze the boundary effects produced by a Chern Simons (CS) extension to electrodynamics. We consider the electromagnetic field coupled to a $\theta$ term that is piecewise constant in different…

We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…

Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…

We consider a model for 2D electrons in a very strong magnetic field (i.e. projected onto a single Landau level) and a random potential $V$. The computation of the averaged Green function for this system reduces to calculating the averaged…

Recently Tsai et.al. (cond-mat/0406174) have used the renormalization group approach to study strong coupling superconductors without assuming a broken symmetry phase. We use the hydrodynamic formulation to study the same problem with the…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…

ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (ADC). Key design goal is to restrict adcc to this single…

The atomic properties of heavy, moderately-charged ions are important for a wide variety of applications, including precision tests of fundamental physics and for the study and development of atomic and nuclear clocks. In these systems it…

We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…

Entity alignment (EA), a pivotal process in integrating multi-source Knowledge Graphs (KGs), seeks to identify equivalent entity pairs across these graphs. Most existing approaches regard EA as a graph representation learning task,…

The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…

We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…

A diagrammatic theory around the atomic limit is proposed for the single-impurity Anderson model in which the strongly correlated impurity electrons hybridize with free (uncorrelated) conduction electrons. Using this diagrammatic approach,…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

We discuss the computation of holographic entanglement entropy for interface conformal field theories. The fact that globally well defined Fefferman-Graham coordinates are difficult to construct makes the regularization of the holographic…

We investigate the localization properties of atoms moving in a three-dimensional optical lattice in the presence of an uncorrelated disorder potential having the same probability distribution $P(V)$ as laser speckles. We find that the…

The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insufficient accuracy,…